Home SDF/Mol File Caffeine

SDF/Mol File of Caffeine (C8H10N4O2)

Identification of Caffeine Chemical Compound

2D chemical structure image of caffeine
Chemical Formula C8H10N4O2
Molecular Weight 194.1906 g/mol
IUPAC Name 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES String Cn1cnc2n(C)c(=O)n(C)c(=O)c12
InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of caffeine is available for download. Click the link below to start downloading.

Download structure data file (SDF/MOL File)

The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of caffeine molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.

The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.

3D chemical structure image of caffeine
Ball-and-stick model of caffeine




More Properties of Caffeine

For physicochemical, thermodynamic, transport, spectra, and other property data & information, the followings are available from “Mol-Instincts”, a chemical database based on quantum chemical computations:







Additional Information for Identifying Caffeine Molecule

  • Chemical structure of caffeine

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of caffeine is available in chemical structure page of caffeine, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of caffeine

    The molecular weight of caffeine is available in molecular weight page of caffeine, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of caffeine

    The chemical formula of caffeine is given in chemical formula page of caffeine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • InChI (IUPAC International Chemical Identifier) information of caffeine

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of caffeine is:

    InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

    It can provide a standard way to encode the molecular information of caffeine to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of caffeine is:

    InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for caffeine, but it needs to be linked to the full InChI to get back to the original structure of the caffeine since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of caffeine

    The caffeine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of caffeine including the registry numbers are listed below, if available:

    • EN300-21663
    • BBV-46884337
    • Mettler-Toledo Calibration substance ME 18872, Caffeine, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC)
    • Caffeine, PharmaGrade, EP, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production
    • Caffeine Melting Point Standard, pharmaceutical secondary standard; traceable to USP, Melting range approximately 237??C
    • Caffeine solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material
    • Caffeine melting point standard, United States Pharmacopeia (USP) Reference Standard
    • Caffeine for system suitability, European Pharmacopoeia (EP) Reference Standard
    • Caffeine, pharmaceutical secondary standard; traceable to USP, PhEur and BP
    • 3,?7-?DIHYDRO-?1,?3,?7-?TRIMETHYL-?1H-?PURINE-?2,?6-?DIONE
    • Caffeine|3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
    • Caffeine, United States Pharmacopeia (USP) Reference Standard
    • Caffeine solution, analytical standard, 1.0 mg/mL in methanol
    • 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (coffein)
    • 2,6-Dioxo-2,3,6,7-tetrahydro-1,3,7-trimethyl-1H-purine
    • Z112207564
    • S4168,21399
    • F3371-0262
    • Caffeine, European Pharmacopoeia (EP) Reference Standard
    • 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione #
    • Melting point standard 235-237C, analytical standard
    • I14-19223
    • Caffeine, meets USP testing specifications, anhydrous
    • Caffeine, certified reference material, TraceCERT(R)
    • Sugarloaf Spring Caffeine, Caffeinated Spring Water
    • SR-01000075187-1
    • Caffeine, Sigma Reference Standard, vial of 250 mg
    • 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion
    • Caffeine, anhydrous, tested according to Ph.Eur.
    • 3,7-dihydro-1,3,7-trimethyl-1H-purine (9CI)
    • Caffeine, purum, anhydrous, >=99.0% (HPLC)
    • AB00051930-09
    • 1H-Purine-2, 3,7-dihydro-1,3,7-trimethyl-
    • 1,3,7-trimethyl-3,7-dihydropurine-2,6-dione
    • N2379
    • N1379
    • H2815
    • Maximum Strength Snapback Stimulant Powders
    • SBI-0050216.P004
    • component of A.S.A. Compound (Salt/Mix)
    • O926
    • component of P-A-C Compound (Salt/Mix)
    • Caffeine, SAJ special grade, >=98.5%
    • Jet-alert Maximum Strength Alertness Aid
    • 3,3,7-trimethyl-1H-purine-2,6-dione
    • Caffeine, anhydrous, 99%, FCC, FG
    • Bayer Select Headache Pain (Salt/Mix)
    • Propoxyphene Compound 65 (Salt/Mix)
    • Nodoz Maximum Strength Alertness Aid
    • CCG-38825
    • caffeine (1,3,7-trimethylxanthine)
    • Topcare Stay Awake Maximum Strength
    • CS-M0795
    • CAFFEINE (TRIMETHYL-13C3)
    • Alert Aid Caffeine Capsules 175mg
    • NoDoz Caplets and Chewable Tablets
    • Alert Aid Caffeine Tablets 175mg
    • Pharmakon1600-01500155
    • HMS3435F10
    • HMS3372J18
    • HMS3260N17
    • HMS2232M13
    • Phenfree Caffeine 100mg Capsules
    • Good Neighbor Pharmacy Stay Awake
    • component of Percodan (Salt/Mix)
    • Caffeine, powder, ReagentPlus(R)
    • 1-3-7-TRIMETHYLXANTHINE
    • HMDB01847
    • BDBM10849
    • 1,7-Trimethyl-2,6-dioxopurine
    • component of Dilone (Salt/Mix)
    • ARONIS25359
    • GTPL407
    • Caffeine, 99% 100g
    • D002110
    • Anhydrous caffeine (JP17)
    • Stay Awake Maximum Strength
    • Drowz Away Maximum Strength
    • EC 200-362-1
    • Jet Alert Regular Strength
    • Healthy Accents Stay Awake
    • Spirit (chewable Squares)
    • Jet Alert Double Strength
    • Pep-back Peak Performance
    • Stay Alert Alertness Aid
    • Caffeine Maximum Strength
    • Theine, methyltheobromine
    • Destim - Tab 200mg
    • Xanthine,3,7-trimethyl
    • Lil Drug Store Nosnooze
    • Smart Sense Stay Awake
    • Health Mart Stay Awake
    • 3g6m
    • Good Sense Stay Awake
    • 1,7-Trimethylxanthine
    • Awake Maximum Strength
    • nchembio.243-comp7
    • Cafergot (Salt/Mix)
    • Bristol-Myers Squibb Brand of Caffeine
    • 7-methyl Theophylline
    • 1-methyl-Theobromine
    • Sohmed Alertness Aid
    • Leader Alertness Aid
    • Diurette Water Pills
    • Respia (TN)
    • nchembio774-comp2
    • nchembio.63-comp5
    • Alert Tab 100mg
    • Caffeine 99%
    • Monohydrate Caffeine
    • Equaline Stay Awake
    • Sunmark Stay Awake
    • Circle K Nosnooze
    • Caffeine, BioXtra
    • GlaxoSmithKline Brand of Caffeine
    • Stay Alert Aid
    • Nano Ppc
    • Pep-back Ultra
    • Republic Drug Brand of Caffeine
    • Berlin-Chemie Brand of Caffeine
    • Stay Awake
    • Diurex Watercaps
    • Conrx Alert
    • Pierre Fabre Brand of Caffeine
    • Diurex Ultra
    • Caffeine hydrous
    • Alertness Aid
    • Diurex Ultimate
    • Allertness Aid
    • Thompson Brand 2 of Caffeine
    • Thompson Brand 1 of Caffeine
    • Alert
    • Merck dura Brand of Caffeine
    • peyona
    • nymusa
    • Caffeine [USP:BAN:JAN]
    • Passauer Brand of Caffeine
    • Seid Brand of Caffeine
    • 71701-02-5
    • CAS-58-08-2
    • Percoffedrinol N
    • Coffeinum Purrum
    • Coffeinum N
    • 07E4FB58-FD79-4175-8E3D-05BF96954522
    • Percutafeine
    • cafalgine
    • 1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine
    • I14-4386
    • CU-01000012617-3
    • BRD-K02404261-001-03-5
    • BRD-K02404261-001-02-7
    • 1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione
    • L000155
    • D00528
    • C 0750
    • BIM-0050216.0001
    • 3,7-dihydro-1,3,7-trimethyl-1H-purine
    • SDCCGMLS-0064595.P002
    • SDCCGMLS-0064595.P001
    • 95789-13-2
    • 5-26-13-00558 (Beilstein)
    • MFCD00005758
    • HMS2091O11
    • HMS1920I09
    • 3G6A5W338E
    • HMS502E12
    • CFF
    • Nodoz Maximum Strength Caplets
    • SPECTRUM1500155
    • Bio-0579
    • BIDD:GT0632
    • BIDD:ER0554
    • Dexitac Stay Alert Stimulant
    • BIDD:PXR0172
    • Anhydrous caffeine (JP15)
    • bmse000206
    • 1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione
    • Monomethyl derivative of Theophylline
    • Lopac-C-0750
    • Anhydrous caffeine (TN)
    • CAFFEINE ANHYDROUS
    • 2a3b
    • 1l7x
    • 1l5q
    • Caffeine, Monohydrate
    • component of Cafergot
    • Darvon compound-65
    • Caffeine (USP)
    • Caffedrine Caplets
    • 1gfz
    • Ultra Pep-Back
    • Natural Caffeinum
    • Caffeine solution
    • Keep Alert
    • Propoxyphene Compound-65
    • Caffeine Pure
    • FEMA No. 2224
    • A.S.A. and Codeine Compound
    • teina
    • Compound 65
    • P-A-C Analgesic Tablets
    • No Doz
    • Wake-Up
    • Pep-Back
    • Quick Pep
    • Caffeine [BAN:JAN]
    • Anacin Maximum Strength
    • 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione
    • Midol Maximum Strength
    • Cafcit
    • Lanorinal
    • Ercatab
    • Enerjets
    • Caffeina
    • SK-65 Compound
    • SK 65 Compound
    • caffenium
    • cafeine
    • Hycomine Compound
    • Theobromine Me
    • Methylxanthine theophylline
    • Theophylline Me
    • Caffeina [Italian]
    • Xanthine, 1,3,7-trimethyl
    • Caffeine (natural)
    • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
    • 1-methyltheobromine
    • Koffein [German]
    • Coffein [German]
    • Kofein [Czech]
    • Propoxyphene Compound 65
    • 1,3,7-Trimethylpurine-2,6-dione
    • Caffeine, anhydrous
    • Miudol
    • Kofein
    • 1,3,7-Trimethyl-2,6-dioxopurine
    • Tri-Aqua
    • Theobromine, 1-methyl-
    • DHCplus
    • Theophylline, 7-methyl
    • 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
    • Tirend
    • Wigraine
    • Coffeinum
    • Quick-Pep
    • Caffeine, synthetic
    • Dasin
    • Phensal
    • Durvitan
    • Methyltheobromide
    • Nix Nap
    • Organex
    • Hycomine
    • Coffein
    • Anhydrous caffeine
    • 7-Methyltheophylline
    • Eldiatric C
    • Vivarin
    • Nodaca
    • Caffine
    • Cafecon
    • Cafamil
    • No-Doz
    • Stim
    • Dexitac
    • Refresh'n
    • Coffeine
    • Caffein
    • Caffedrine
    • Alert-pep
    • 58-08-2
    • Theine
    • Mateina
    • Koffein
    • Thein
    • Cafeina
    • Methyltheobromine
    • Guaranine
    • 1,3,7-Trimethylxanthine
    • caffeine
    • Cafipel

Additional Outstanding Products

Caffeine Identification Summary Frequently Asked Questions (FAQs)

What’s the caffeine formula?
C8H10N4O2
How many atoms and what elements are included in the caffeine molecule?
24 atom(s) - 10 Hydrogen atom(s), 8 Carbon atom(s), 4 Nitrogen atom(s) and 2 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the caffeine structure?
25 bond(s) - 15 non-H bond(s), 7 multiple bond(s), 2 double bond(s), 5 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 nine-membered ring(s), 1 urea (-thio) derivative(s), 1 imide(s) (-thio) and 1 Imidazole(s)
What’s the caffeine’s molar mass?
194.1906 g/mol
What’s the SMILES structure of caffeine?
Cn1cnc2n(C)c(=O)n(C)c(=O)c12
What’s the InChI code of caffeine?
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
What’s the InChIKey format of caffeine?
RYYVLZVUVIJVGH-UHFFFAOYSA-N

3752 The contents of this page can freely be shared if cited as follows:
Source: Mol-Instincts Chemical Database, Predicted on Quantum Chemical Computations.
Please hyperlink "Mol-Instincts" to www.molinstincts.com.

Subscribe to our newsletter

Join our subscribrs list to get the latest news, updates and special offers delivered directly in your inbox.