(2S,3R,5R)-2-(hydroxymethyl)-5-(6-methyl-9H-purin-9-yl)oxolan-3-ol

• ChemBase ID: 3387
• Molecular Formular: C11H14N4O3
• Molecular Mass: 250.25386
• Monoisotopic Mass: 250.10659033
• SMILES: Cc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1
• Canonical SMILES: OC[C@@H]1O[C@H](C[C@H]1O)n1cnc2c1ncnc2C
• InChI: InChI=1S/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9-/m1/s1
• InChIKey: SJXRKKYXNZWKDB-HRDYMLBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,5R)-2-(hydroxymethyl)-5-(6-methyl-9H-purin-9-yl)oxolan-3-ol
• IUPAC Traditional name: (2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol
• Synonyms: 9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine

Database IDs

• PubChem SID: 46506444; 160966828
• PubChem CID: 46936775

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886744
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8608605
• LogD (pH = 7.4): -0.82496685
• Log P: -0.8244872
• Molar Refractivity: 61.2625 cm^3
• Polarizability: 24.451332 Å^3
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.61
• LOG S: -1.51
• Solubility (Water): 7.78e+00 g/l

DETAILS

DrugBank - DB03735

Drug information: experimental