7-(2,3-dihydroxypropyl)-8-[(1E)-dimethyltriaz-1-en-1-yl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 188339
• Molecular Formular: C12H19N7O4
• Molecular Mass: 325.32376
• Monoisotopic Mass: 325.14985212
• SMILES: c12c(n(c(n1)/N=N/N(C)C)CC(O)CO)c(=O)n(c(=O)n2C)C
• Canonical SMILES: OCC(Cn1c(/N=N/N(C)C)nc2c1c(=O)n(c(=O)n2C)C)O
• InChI: InChI=1S/C12H19N7O4/c1-16(2)15-14-11-13-9-8(19(11)5-7(21)6-20)10(22)18(4)12(23)17(9)3/h7,20-21H,5-6H2,1-4H3/b15-14+
• InChIKey: ZFIGJLVPWKXGGB-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dihydroxypropyl)-8-[(1E)-dimethyltriaz-1-en-1-yl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 7-(2,3-dihydroxypropyl)-8-[(1E)-dimethyltriaz-1-en-1-yl]-1,3-dimethylpurine-2,6-dione

Database IDs

• PubChem SID: 164244249
• PubChem CID: 5469137

CALCULATED PROPERTIES

• Acid pKa: 13.895461
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.7882792
• LogD (pH = 7.4): -0.78827906
• Log P: -0.78827894
• Molar Refractivity: 84.2974 cm^3
• Polarizability: 29.712473 Å^3
• Polar Surface Area: 126.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds