3-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-7,9-dimethyl-1H,4H,6H,7H,8H,9H-[1,2,4]triazino[4,3-g]purine-6,8-dione

• ChemBase ID: 198315
• Molecular Formular: C19H22N6O5
• Molecular Mass: 414.41518
• Monoisotopic Mass: 414.16516783
• SMILES: c12c(n3c(n1)N(N=C(C3)c1cc(c(cc1)OC)OC)CCO)c(=O)n(c(=O)n2C)C
• Canonical SMILES: OCCN1N=C(Cn2c1nc1c2c(=O)n(c(=O)n1C)C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H22N6O5/c1-22-16-15(17(27)23(2)19(22)28)24-10-12(21-25(7-8-26)18(24)20-16)11-5-6-13(29-3)14(9-11)30-4/h5-6,9,26H,7-8,10H2,1-4H3
• InChIKey: RTBUSRMADUDZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-7,9-dimethyl-1H,4H,6H,7H,8H,9H-[1,2,4]triazino[4,3-g]purine-6,8-dione
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-7,9-dimethyl-4H-[1,2,4]triazino[4,3-g]purine-6,8-dione

Database IDs

• PubChem SID: 164254225
• PubChem CID: 3824684

CALCULATED PROPERTIES

• Acid pKa: 15.505668
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.5379837
• LogD (pH = 7.4): 0.5537129
• Log P: 0.55391717
• Molar Refractivity: 117.9099 cm^3
• Polarizability: 39.86883 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds