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

• ChemBase ID: 184430
• Molecular Formular: C17H20N6O5
• Molecular Mass: 388.3779
• Monoisotopic Mass: 388.14951777
• SMILES: n1(c2c(nc1NCc1ccccc1)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(NCc2ccccc2)nc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C17H20N6O5/c18-16-21-13-10(14(27)22-16)20-17(19-6-8-4-2-1-3-5-8)23(13)15-12(26)11(25)9(7-24)28-15/h1-5,9,11-12,15,24-26H,6-7H2,(H,19,20)(H3,18,21,22,27)/t9-,11-,12-,15-/m1/s1
• InChIKey: NFPWPUKNJIRZPK-SDBHATRESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240340
• PubChem CID: 16395973

CALCULATED PROPERTIES

• Acid pKa: 10.162134
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -0.8248645
• LogD (pH = 7.4): -0.8253791
• Log P: -0.8247169
• Molar Refractivity: 98.9008 cm^3
• Polarizability: 36.730003 Å^3
• Polar Surface Area: 167.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds