6-amino-1,3-dimethyl-5-[2-(9H-purin-6-ylsulfanyl)acetyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 192701
• Molecular Formular: C13H13N7O3S
• Molecular Mass: 347.35242
• Monoisotopic Mass: 347.08005831
• SMILES: n1(c(c(c(=O)n(c1=O)C)C(=O)CSc1c2c([nH]cn2)ncn1)N)C
• Canonical SMILES: O=C(c1c(N)n(C)c(=O)n(c1=O)C)CSc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H13N7O3S/c1-19-9(14)7(12(22)20(2)13(19)23)6(21)3-24-11-8-10(16-4-15-8)17-5-18-11/h4-5H,3,14H2,1-2H3,(H,15,16,17,18)
• InChIKey: ZXXLPEOMPNNSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-dimethyl-5-[2-(9H-purin-6-ylsulfanyl)acetyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1,3-dimethyl-5-[2-(9H-purin-6-ylsulfanyl)acetyl]pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164248611
• PubChem CID: 1637869

CALCULATED PROPERTIES

• Acid pKa: 9.913383
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.73082393
• LogD (pH = 7.4): -0.6787697
• Log P: -0.6761441
• Molar Refractivity: 96.5704 cm^3
• Polarizability: 32.80124 Å^3
• Polar Surface Area: 138.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds