2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methylpiperazin-1-yl)-6,9-dihydro-1H-purin-6-one hydrochloride

• ChemBase ID: 185129
• Molecular Formular: C15H24ClN7O5
• Molecular Mass: 417.84796
• Monoisotopic Mass: 417.15274458
• SMILES: n1(c2c(nc1N1CCN(CC1)C)c(=O)[nH]c(n2)N)C1C(C(C(O1)CO)O)O.Cl
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(nc2c1nc(N)[nH]c2=O)N1CCN(CC1)C.Cl
• InChI: InChI=1S/C15H23N7O5.ClH/c1-20-2-4-21(5-3-20)15-17-8-11(18-14(16)19-12(8)26)22(15)13-10(25)9(24)7(6-23)27-13;/h7,9-10,13,23-25H,2-6H2,1H3,(H3,16,18,19,26);1H
• InChIKey: DMFHFCNBWLKACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methylpiperazin-1-yl)-6,9-dihydro-1H-purin-6-one hydrochloride
• IUPAC Traditional name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methylpiperazin-1-yl)-1H-purin-6-one hydrochloride

Database IDs

• PubChem SID: 164241039
• PubChem CID: 2849283

CALCULATED PROPERTIES

• Acid pKa: 10.161136
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -3.7954545
• LogD (pH = 7.4): -2.2907517
• Log P: -2.0668046
• Molar Refractivity: 94.5731 cm^3
• Polarizability: 35.378468 Å^3
• Polar Surface Area: 161.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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