Formula of Hydroxytriamterene sulfate (C12H11N7O4S)
Identification of Hydroxytriamterene sulfate Chemical Compound
| Chemical Formula | C12H11N7O4S |
|---|---|
| Molecular Weight | 349.32524 g/mol |
| IUPAC Name | [4-(2,4,7-triaminopteridin-6-yl)phenyl]oxidanesulfonic acid |
| SMILES String | Nc2nc(N)c1nc(c(N)nc1n2)c3ccc(OS(O)(=O)=O)cc3 |
| InChI | InChI=1S/C12H11N7O4S/c13-9-7(5-1-3-6(4-2-5)23-24(20,21)22)16-8-10(14)18-12(15)19-11(8)17-9/h1-4H,(H,20,21,22)(H6,13,14,15,17,18,19) |
| InChIKey | UGLZTFAGJYBEIZ-UHFFFAOYSA-N |
Chemical Formula Description
The Hydroxytriamterene sulfate molecule contains a total of 35 atom(s). There are 11 Hydrogen atom(s), 12 Carbon atom(s), 7 Nitrogen atom(s), 4 Oxygen atom(s), and 1 Sulfur atom(s). A chemical formula of Hydroxytriamterene sulfate can therefore be written as:
C12H11N7O4S
The chemical formula of Hydroxytriamterene sulfate shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Hydroxytriamterene sulfate Molecule
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Structure Data File (SDF/MOL File) of Hydroxytriamterene sulfate
The structure data file (SDF/MOL File) of Hydroxytriamterene sulfate is available for download in the SDF page of Hydroxytriamterene sulfate providing the information about the atoms, bonds, connectivity and coordinates of Hydroxytriamterene sulfate, which is not completely available in the chemical formula representation. The Hydroxytriamterene sulfate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Hydroxytriamterene sulfate
The chemical structure image of Hydroxytriamterene sulfate is available in chemical structure page of Hydroxytriamterene sulfate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Hydroxytriamterene sulfate and the chemical bonds that hold the atoms together.
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Molecular weight of Hydroxytriamterene sulfate
The molecular weight of Hydroxytriamterene sulfate is available in molecular weight page of Hydroxytriamterene sulfate, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Hydroxytriamterene sulfate.
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InChI (IUPAC International Chemical Identifier) information of Hydroxytriamterene sulfate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Hydroxytriamterene sulfate is:
InChI=1S/C12H11N7O4S/c13-9-7(5-1-3-6(4-2-5)23-24(20,21)22)16-8-10(14)18-12(15)19-11(8)17-9/h1-4H,(H,20,21,22)(H6,13,14,15,17,18,19)
It can provide a standard way to encode the molecular information of Hydroxytriamterene sulfate 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 Hydroxytriamterene sulfate is:
InChIKey=UGLZTFAGJYBEIZ-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Hydroxytriamterene sulfate, but it needs to be linked to the full InChI to get back to the original structure of the Hydroxytriamterene sulfate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Hydroxytriamterene sulfate
The Hydroxytriamterene sulfate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Hydroxytriamterene sulfate including the registry numbers is given below, if available:
- Phenol, 4-(2,4-diamino-6-pteridinyl)-, hydrogen sulfate (ester)
- [4-(TRIAMINOPTERIDIN-6-YL)PHENYL]OXIDANESULFONIC ACID
- [4-(2,4,7-triaminopteridin-6-yl)phenyl] hydrogen sulfate
- 2,4,7-Triamino-6-(4-hydroxyphenyl)-pteridine sulfate
- 61867-18-3
- P-HYDROXYTRIAMTERENESULFATE
- 7634CQ9ZJD
- p-Hydroxytriamterene sulfate
- Hydroxytriamterene sulfuric acid ester
- 4-(2,4,7-triaminopteridin-6-yl)phenyl hydrogen sulfate
- Hydroxytriamterene sulfate ester
- 94505-25-6
- 1476-48-8
- Phenol, 4-(2,4,7-triaminopteridin-6-yl)-, hydrogen sulfate (ester)
- 4-(2,4,7-Triaminopteridin-6-yl)phenol hydrogen sulfate (ester)
- Sulfuric acid, 4-(2,4,7-triamino-6-pteridinyl)phenyl ester
- Hydroxytriamterene sulfate
Hydroxytriamterene sulfate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Hydroxytriamterene sulfate? |
|---|
| C12H11N7O4S |
| How many atoms and what are they in the Hydroxytriamterene sulfate structure? |
| 35 atom(s) - 11 Hydrogen atom(s), 12 Carbon atom(s), 7 Nitrogen atom(s), 4 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what are they in the Hydroxytriamterene sulfate structure? |
| 37 bond(s) - 26 non-H bond(s), 19 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 17 aromatic bond(s), 3 six-membered ring(s), 1 ten-membered ring(s), 3 primary amine(s) (aromatic), 1 hydroxyl group(s), 1 sulfuric (thio-/dithio-) acid(s), and 1 Pyrimidine(s) |
| What’s the molecular weight of Hydroxytriamterene sulfate? |
| 349.32524 g/mol |
| What’s the SMILES string of Hydroxytriamterene sulfate? |
| Nc2nc(N)c1nc(c(N)nc1n2)c3ccc(OS(O)(=O)=O)cc3 |
| What’s the InChI of Hydroxytriamterene sulfate? |
| InChI=1S/C12H11N7O4S/c13-9-7(5-1-3-6(4-2-5)23-24(20,21)22)16-8-10(14)18-12(15)19-11(8)17-9/h1-4H,(H,20,21,22)(H6,13,14,15,17,18,19) |
| What’s the InChIKey of Hydroxytriamterene sulfate? |
| UGLZTFAGJYBEIZ-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).