2-(8-chloro-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid

• ChemBase ID: 82072
• Molecular Formular: C9H9ClN4O4
• Molecular Mass: 272.64516
• Monoisotopic Mass: 272.03123247
• SMILES: n1c(Cl)n(c2c1n(c(=O)n(c2=O)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C9H9ClN4O4/c1-12-6-5(7(17)13(2)9(12)18)14(3-4(15)16)8(10)11-6/h3H2,1-2H3,(H,15,16)
• InChIKey: OSDJGKUDLAQLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-chloro-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid
• IUPAC Traditional name: (8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
• Synonyms: 2-(8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid

Database IDs

• MDL Number: MFCD01312520
• PubChem SID: 162069191
• PubChem CID: 2778069

CALCULATED PROPERTIES

• Acid pKa: 3.1306696
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.495787
• LogD (pH = 7.4): -3.6105113
• Log P: -0.15364796
• Molar Refractivity: 60.9417 cm^3
• Polarizability: 22.5272 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true