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

• ChemBase ID: 239301
• Molecular Formular: C9H10N4O4
• Molecular Mass: 238.2001
• Monoisotopic Mass: 238.07020482
• SMILES: n1(c(=O)n(c2c(c1=O)n(cn2)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)n(C)c2c(c1=O)n(C)cn2
• InChI: InChI=1S/C9H10N4O4/c1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h4H,3H2,1-2H3,(H,14,15)
• InChIKey: YCTSCXLOPJCPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5614-56-2
• MDL Number: MFCD06655208
• PubChem SID: 164295211
• PubChem CID: 22375

CALCULATED PROPERTIES

• Acid pKa: 3.1141424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4252548
• LogD (pH = 7.4): -4.527043
• Log P: -1.0676622
• Molar Refractivity: 55.9158 cm^3
• Polarizability: 20.387503 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.457

Product Information

• Purity: 95%