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

• ChemBase ID: 184557
• Molecular Formular: C16H24N6O5
• Molecular Mass: 380.39896
• Monoisotopic Mass: 380.1808179
• SMILES: n1(c2c(nc1N1CCC(CC1)C)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)N1CCC(CC1)C
• InChI: InChI=1S/C16H24N6O5/c1-7-2-4-21(5-3-7)16-18-9-12(19-15(17)20-13(9)26)22(16)14-11(25)10(24)8(6-23)27-14/h7-8,10-11,14,23-25H,2-6H2,1H3,(H3,17,19,20,26)/t8-,10-,11-,14-/m1/s1
• InChIKey: MLZAFEOJTFYGSN-IDTAVKCVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240467
• PubChem CID: 16396010

CALCULATED PROPERTIES

• Acid pKa: 10.160873
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.7766768
• LogD (pH = 7.4): -0.77720237
• Log P: -0.7765391
• Molar Refractivity: 95.2136 cm^3
• Polarizability: 35.668713 Å^3
• Polar Surface Area: 158.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds