2-{1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-8-yl}acetic acid

• ChemBase ID: 17701
• Molecular Formular: C12H13N5O4
• Molecular Mass: 291.26272
• Monoisotopic Mass: 291.09675392
• SMILES: c12n3c(nc1n(c(=O)n(c2=O)C)C)n(c(c3)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)cn2c1nc1c2c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C12H13N5O4/c1-6-4-17-8-9(13-11(17)16(6)5-7(18)19)14(2)12(21)15(3)10(8)20/h4H,5H2,1-3H3,(H,18,19)
• InChIKey: HHFKWEQNRICJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-8-yl}acetic acid
• IUPAC Traditional name: {1,3,7-trimethyl-2,4-dioxoimidazo[1,2-g]purin-8-yl}acetic acid
• Synonyms: (1,3,7-Trimethyl-2,4-dioxo-1,2,3,4-tetrahydro-imidazo[2,1-f]purin-8-yl)-acetic acid

Database IDs

• MDL Number: MFCD07186528
• PubChem SID: 160981008
• PubChem CID: 3164090

CALCULATED PROPERTIES

• Acid pKa: 3.521918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7565548
• LogD (pH = 7.4): -4.2497244
• Log P: -0.7821
• Molar Refractivity: 83.3115 cm^3
• Polarizability: 26.034353 Å^3
• Polar Surface Area: 100.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false