2-amino-9-({[(1,3-dihydroxypropan-2-yl)oxy]methoxy}methyl)-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 169577
• Molecular Formular: C10H15N5O5
• Molecular Mass: 285.2566
• Monoisotopic Mass: 285.10731861
• SMILES: c1(=O)[nH]c(nc2c1ncn2COCOC(CO)CO)N
• Canonical SMILES: OCC(OCOCn1cnc2c1nc(N)[nH]c2=O)CO
• InChI: InChI=1S/C10H15N5O5/c11-10-13-8-7(9(18)14-10)12-3-15(8)4-19-5-20-6(1-16)2-17/h3,6,16-17H,1-2,4-5H2,(H3,11,13,14,18)
• InChIKey: ZHFLSEDNYVWUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-({[(1,3-dihydroxypropan-2-yl)oxy]methoxy}methyl)-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 2-amino-9-({[(1,3-dihydroxypropan-2-yl)oxy]methoxy}methyl)-1H-purin-6-one
• Synonyms: 2-Amino-1,9-dihydro-9-[[[2-hydroxy-1-(hydroxymethyl)ethoxy]methoxy]methyl]-6H-purin-6-one; Ganciclovir Dimether Impurity

Database IDs

• CAS Number: 1346598-14-8
• PubChem SID: 162263709
• PubChem CID: 71317040

CALCULATED PROPERTIES

• Acid pKa: 10.159784
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.1168368
• LogD (pH = 7.4): -2.1174438
• Log P: -2.1167772
• Molar Refractivity: 66.8823 cm^3
• Polarizability: 25.08499 Å^3
• Polar Surface Area: 144.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - G235015

Ganciclovir (G235000) impurity.