3-[7-(2,3-dihydroxypropyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]propyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 189295
• Molecular Formular: C22H28N4O9
• Molecular Mass: 492.47912
• Monoisotopic Mass: 492.1856285
• SMILES: c12c(c(=O)n(c(=O)n1C)CCCOC(=O)c1cc(c(c(c1)OC)OC)OC)n(cn2)CC(O)CO
• Canonical SMILES: OCC(Cn1cnc2c1c(=O)n(CCCOC(=O)c1cc(OC)c(c(c1)OC)OC)c(=O)n2C)O
• InChI: InChI=1S/C22H28N4O9/c1-24-19-17(25(12-23-19)10-14(28)11-27)20(29)26(22(24)31)6-5-7-35-21(30)13-8-15(32-2)18(34-4)16(9-13)33-3/h8-9,12,14,27-28H,5-7,10-11H2,1-4H3
• InChIKey: ONTQMSWAESLKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(2,3-dihydroxypropyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]propyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 3-[7-(2,3-dihydroxypropyl)-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164245205
• PubChem CID: 3541656

CALCULATED PROPERTIES

• Acid pKa: 13.909117
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.4739389
• LogD (pH = 7.4): -0.4739389
• Log P: -0.47393876
• Molar Refractivity: 122.4553 cm^3
• Polarizability: 46.345024 Å^3
• Polar Surface Area: 152.89 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds