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

• ChemBase ID: 119659
• Molecular Formular: C8H10N4O4
• Molecular Mass: 226.1894
• Monoisotopic Mass: 226.07020482
• SMILES: c12c(c(=O)[nH]c(=O)[nH]1)n(cn2)CC(O)CO
• Canonical SMILES: OCC(Cn1cnc2c1c(=O)[nH]c(=O)[nH]2)O
• InChI: InChI=1S/C8H10N4O4/c13-2-4(14)1-12-3-9-6-5(12)7(15)11-8(16)10-6/h3-4,13-14H,1-2H2,(H2,10,11,15,16)
• InChIKey: ZDSBUKLMBYLILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107717
• PubChem CID: 16394637

CALCULATED PROPERTIES

• Acid pKa: 9.300033
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.3038929
• LogD (pH = 7.4): -1.3091886
• Log P: -1.3038247
• Molar Refractivity: 54.0734 cm^3
• Polarizability: 19.275644 Å^3
• Polar Surface Area: 116.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds