{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid

• ChemBase ID: 2121
• Molecular Formular: C10H14N4O10P2
• Molecular Mass: 412.186482
• Monoisotopic Mass: 412.01851593
• SMILES: O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O)n1cnc2c1[nH]cnc2=O
• Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(OP(=O)(O)O)O)n1cnc2c1[nH]cnc2=O
• InChI: InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
• InChIKey: BKUSIKGSPSFQAC-RRKCRQDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid
• IUPAC Traditional name: @2'-deoxyinosine
• Synonyms: 2'-Deoxyinosine

Database IDs

• CAS Number: 890-38-0
• PubChem SID: 46506677; 160965575
• PubChem CID: 439488

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7105063
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -6.0360074
• LogD (pH = 7.4): -7.179736
• Log P: -2.6964285
• Molar Refractivity: 81.1335 cm^3
• Polarizability: 31.98449 Å^3
• Polar Surface Area: 202.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -1.0
• LOG S: -2.06
• Solubility (Water): 3.62e+00 g/l

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.71 [FORD,H ET AL. (1991)]

DETAILS

DrugBank - DB02380

Drug information: experimental