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

• ChemBase ID: 189342
• Molecular Formular: C24H34ClN5O7
• Molecular Mass: 540.00906
• Monoisotopic Mass: 539.21467613
• SMILES: c12c(c(=O)n(c(=O)n1C)CCCOC(=O)c1cc(c(c(c1)OC)OC)OC)n(cn2)CCCN(C)C.Cl
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)OCCCn1c(=O)c2n(CCCN(C)C)cnc2n(c1=O)C.Cl
• InChI: InChI=1S/C24H33N5O7.ClH/c1-26(2)9-7-10-28-15-25-21-19(28)22(30)29(24(32)27(21)3)11-8-12-36-23(31)16-13-17(33-4)20(35-6)18(14-16)34-5;/h13-15H,7-12H2,1-6H3;1H
• InChIKey: QJNYFLYWXUPPSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245252
• PubChem CID: 52993650

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -2.4906802
• LogD (pH = 7.4): -1.3158506
• Log P: 0.9251025
• Molar Refractivity: 133.085 cm^3
• Polarizability: 50.172043 Å^3
• Polar Surface Area: 115.67 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds