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

• ChemBase ID: 227041
• Molecular Formular: C10H13N5O4
• Molecular Mass: 267.24132
• Monoisotopic Mass: 267.09675392
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)N)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(N)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C10H13N5O4/c1-13-7-6(8(18)14(2)10(13)19)15(9(11)12-7)4-3-5(16)17/h3-4H2,1-2H3,(H2,11,12)(H,16,17)
• InChIKey: BXQVVDJZCDTBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282951
• PubChem CID: 13820498

CALCULATED PROPERTIES

• Acid pKa: 3.7165918
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.761164
• LogD (pH = 7.4): -4.2753205
• Log P: -0.9753255
• Molar Refractivity: 64.7889 cm^3
• Polarizability: 23.43773 Å^3
• Polar Surface Area: 121.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds