2-(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)acetic acid

• ChemBase ID: 17571
• Molecular Formular: C9H10N4O4
• Molecular Mass: 238.2001
• Monoisotopic Mass: 238.07020482
• SMILES: c12c(c(=O)n(c(=O)n2C)C)ncn1CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc2c1n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)10-4-13(7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
• InChIKey: BGEGJDQJVUMDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)acetic acid
• IUPAC Traditional name: (1,3-dimethyl-2,6-dioxopurin-9-yl)acetic acid
• Synonyms: (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-9-yl)-acetic acid

Database IDs

• MDL Number: MFCD06753074
• PubChem SID: 160980878
• PubChem CID: 248473

CALCULATED PROPERTIES

• Acid pKa: 3.3499382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.314168
• LogD (pH = 7.4): -4.538298
• Log P: -1.3740739
• Molar Refractivity: 54.6061 cm^3
• Polarizability: 20.458887 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false