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

• ChemBase ID: 179779
• Molecular Formular: C10H14N4O4
• Molecular Mass: 254.24256
• Monoisotopic Mass: 254.10150495
• SMILES: n1(c(=O)n(c2c(c1=O)n(cn2)C)C)CC(O)CO
• Canonical SMILES: OCC(Cn1c(=O)c2n(C)cnc2n(c1=O)C)O
• InChI: InChI=1S/C10H14N4O4/c1-12-5-11-8-7(12)9(17)14(3-6(16)4-15)10(18)13(8)2/h5-6,15-16H,3-4H2,1-2H3
• InChIKey: RRBSZTYIWIHPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13460-96-3
• PubChem SID: 164235689
• PubChem CID: 101172

CALCULATED PROPERTIES

• Acid pKa: 13.964512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8660827
• LogD (pH = 7.4): -1.8660827
• Log P: -1.8660825
• Molar Refractivity: 62.086 cm^3
• Polarizability: 22.887453 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Application(s): Cardiant