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

• ChemBase ID: 185981
• Molecular Formular: C14H20N6O6
• Molecular Mass: 368.3452
• Monoisotopic Mass: 368.14443239
• SMILES: n1(c2c(nc1N1CCOCC1)c(=O)[nH]c(n2)N)[C@@H]1[C@H]([C@H]([C@@H](O1)CO)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1c(nc2c1nc(N)[nH]c2=O)N1CCOCC1
• InChI: InChI=1S/C14H20N6O6/c15-13-17-10-7(11(24)18-13)16-14(19-1-3-25-4-2-19)20(10)12-9(23)8(22)6(5-21)26-12/h6,8-9,12,21-23H,1-5H2,(H3,15,17,18,24)/t6-,8-,9-,12-/m0/s1
• InChIKey: BNDIZWMKIIMLTJ-GTBBIVDNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241891
• PubChem CID: 1779191

CALCULATED PROPERTIES

• Acid pKa: 10.160435
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -2.132566
• LogD (pH = 7.4): -2.1330886
• Log P: -2.1324248
• Molar Refractivity: 87.5975 cm^3
• Polarizability: 32.80408 Å^3
• Polar Surface Area: 167.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds