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

• ChemBase ID: 188795
• Molecular Formular: C23H32ClN5O7
• Molecular Mass: 525.98248
• Monoisotopic Mass: 525.19902607
• SMILES: c12c(c(=O)n(c(=O)n1C)CCCOC(=O)c1cc(c(c(c1)OC)OC)OC)n(cn2)CCN(C)C.Cl
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)OCCCn1c(=O)c2n(CCN(C)C)cnc2n(c1=O)C.Cl
• InChI: InChI=1S/C23H31N5O7.ClH/c1-25(2)9-10-27-14-24-20-18(27)21(29)28(23(31)26(20)3)8-7-11-35-22(30)15-12-16(32-4)19(34-6)17(13-15)33-5;/h12-14H,7-11H2,1-6H3;1H
• InChIKey: KBEZLOVTFJEJSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244705
• PubChem CID: 52993624

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -2.1606257
• LogD (pH = 7.4): -0.45545453
• Log P: 0.8651427
• Molar Refractivity: 128.2196 cm^3
• Polarizability: 48.34378 Å^3
• Polar Surface Area: 115.67 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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