2-[(7-benzyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetic acid

• ChemBase ID: 119135
• Molecular Formular: C15H14N4O4S
• Molecular Mass: 346.36106
• Monoisotopic Mass: 346.07357595
• SMILES: c12c(n(c(n1)SCC(=O)O)Cc1ccccc1)c(=O)[nH]c(=O)n2C
• Canonical SMILES: OC(=O)CSc1nc2c(n1Cc1ccccc1)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C15H14N4O4S/c1-18-12-11(13(22)17-14(18)23)19(7-9-5-3-2-4-6-9)15(16-12)24-8-10(20)21/h2-6H,7-8H2,1H3,(H,20,21)(H,17,22,23)
• InChIKey: MHJUMJCNYDJSNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-benzyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(7-benzyl-3-methyl-2,6-dioxo-1H-purin-8-yl)sulfanyl]acetic acid
• Synonyms: 2-((7-benzyl-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetic acid

Database IDs

• PubChem SID: 162107330
• PubChem CID: 561480

CALCULATED PROPERTIES

• Acid pKa: 3.5367596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5221103
• LogD (pH = 7.4): -1.9354088
• Log P: 1.434268
• Molar Refractivity: 88.0115 cm^3
• Polarizability: 32.88542 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true