(2R,3R,4S,5R)-2-{2-amino-6-hydroxy-8-[4-(propan-2-yl)piperazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 183366
• Molecular Formular: C17H27N7O5
• Molecular Mass: 409.44018
• Monoisotopic Mass: 409.207367
• SMILES: n1(c(nc2c1nc(nc2O)N)N1CCN(CC1)C(C)C)[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)nc2O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H27N7O5/c1-8(2)22-3-5-23(6-4-22)17-19-10-13(20-16(18)21-14(10)28)24(17)15-12(27)11(26)9(7-25)29-15/h8-9,11-12,15,25-27H,3-7H2,1-2H3,(H3,18,20,21,28)/t9-,11-,12-,15-/m1/s1
• InChIKey: MXUWOPKTHSKITL-SDBHATRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2-{2-amino-6-hydroxy-8-[4-(propan-2-yl)piperazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-8-(4-isopropylpiperazin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Database IDs

• PubChem SID: 164239276
• PubChem CID: 16395688

CALCULATED PROPERTIES

• Acid pKa: 11.510017
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -2.917048
• LogD (pH = 7.4): -1.1437004
• Log P: -0.30294675
• Molar Refractivity: 104.2419 cm^3
• Polarizability: 39.951366 Å^3
• Polar Surface Area: 166.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds