2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid

C11H8N4O5S — CID 130302539

IUPAC2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid
SMILESO=c1[nH]c(=O)n(-c2ccccc2)c2nc(S(=O)(=O)O)[nH]c12
InChIInChI=1S/C11H8N4O5S/c16-9-7-8(13-10(12-7)21(18,19)20)15(11(17)14-9)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,16,17)(H,18,19,20)
InChIKeyLONBIODFZWGYTP-UHFFFAOYSA-N
MW308.27 g/mol
LogP-0.35
Rot. Bonds2

About 2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid

2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid (PubChem CID 130302539) has the molecular formula C11H8N4O5S and a molecular weight of 308.27 g/mol. Its IUPAC name is 2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid.

Molecular Properties

Compound Name2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid
PubChem CID130302539
Molecular FormulaC11H8N4O5S
Molecular Weight308.27 g/mol
Exact Mass308.02
IUPAC Name2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid
SMILESO=c1[nH]c(=O)n(-c2ccccc2)c2nc(S(=O)(=O)O)[nH]c12
InChIInChI=1S/C11H8N4O5S/c16-9-7-8(13-10(12-7)21(18,19)20)15(11(17)14-9)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,16,17)(H,18,19,20)
InChIKeyLONBIODFZWGYTP-UHFFFAOYSA-N
XLogP-0.35
TPSA137.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-methyl-9-phenyl-7H-purin-8-one
CID 174885832
(2-oxo-3-phenyl-1H-imidazo[4,5-b]pyridin-5-yl) methanesulfonate
CID 87351841
6-hydroxy-1-phenyl-5-[(E)-1,2,4-triazol-4-yliminomethyl]pyrimidine-2,4-dione
CID 135477983
7-ethyl-8-(ethylamino)-3-phenylpurine-2,6-dione
CID 82464367
2-(3-hydroxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 16825178
3,9-diphenylpurine-2,6-dione
CID 142636017
1-phenylbenzimidazole-2-sulfonic acid
CID 2772410
2-(3,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603281
ethyl 7-methyl-2,4-dioxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 70822166
5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 939765
6-hydroxy-5-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-1-phenylpyrimidine-2,4-dione
CID 40901308
3-benzyl-8-methyl-7H-purine-2,6-dione
CID 69118502

Frequently Asked Questions

What is the IUPAC name of 2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid?
The IUPAC name of 2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid (CID 130302539) is 2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid.
What is the SMILES notation for 2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid?
The canonical SMILES for 2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid is O=c1[nH]c(=O)n(-c2ccccc2)c2nc(S(=O)(=O)O)[nH]c12.
What is the InChIKey of 2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid?
The InChIKey is LONBIODFZWGYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O5S/c16-9-7-8(13-10(12-7)21(18,19)20)15(11(17)14-9)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,16,17)(H,18,19,20).
What are the key properties of 2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid?
2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid has a molecular weight of 308.27 g/mol, XLogP of -0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid is sourced from PubChem (CID 130302539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).