4-(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)benzene-1-sulfonic acid

• ChemBase ID: 37579
• Molecular Formular: C13H12N4O5S
• Molecular Mass: 336.32318
• Monoisotopic Mass: 336.0528405
• SMILES: n1(c(=O)n(c2c(c1=O)nc([nH]2)c1ccc(cc1)S(=O)(=O)O)C)C
• Canonical SMILES: Cn1c2[nH]c(nc2c(=O)n(c1=O)C)c1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)
• InChIKey: LXJSJIXZOAMHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)benzenesulfonic acid
• Synonyms: 4-(1,3-Dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)benzenesulfonic acid

Database IDs

• MDL Number: MFCD00545717
• PubChem SID: 161000886
• PubChem CID: 1908

CALCULATED PROPERTIES

• Acid pKa: -2.3468754
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9794009
• LogD (pH = 7.4): -1.9795575
• Log P: -2.26381
• Molar Refractivity: 89.3489 cm^3
• Polarizability: 30.997427 Å^3
• Polar Surface Area: 123.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false