7-(2,3-dihydroxypropyl)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 189143
• Molecular Formular: C9H12N4O4
• Molecular Mass: 240.21598
• Monoisotopic Mass: 240.08585488
• SMILES: c12c(c(=O)[nH]c(=O)n1C)n(cn2)CC(O)CO
• Canonical SMILES: OCC(Cn1cnc2c1c(=O)[nH]c(=O)n2C)O
• InChI: InChI=1S/C9H12N4O4/c1-12-7-6(8(16)11-9(12)17)13(4-10-7)2-5(15)3-14/h4-5,14-15H,2-3H2,1H3,(H,11,16,17)
• InChIKey: CEQTZOYQHCHZTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dihydroxypropyl)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 7-(2,3-dihydroxypropyl)-3-methyl-1H-purine-2,6-dione

Database IDs

• PubChem SID: 164245053
• PubChem CID: 3616685

CALCULATED PROPERTIES

• Acid pKa: 9.272267
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0898314
• LogD (pH = 7.4): -2.0954814
• Log P: -2.0897586
• Molar Refractivity: 57.1893 cm^3
• Polarizability: 21.07862 Å^3
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds