{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(oxo)tungstendiol

• ChemBase ID: 2114
• Molecular Formular: C10H14N5O7W
• Molecular Mass: 500.08746
• Monoisotopic Mass: 500.04025381
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[W](=O)(O)O)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1ncnc2N)CO[W](=O)(O)O
• InChI: InChI=1S/C10H12N5O4.2H2O.O.W/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);2*1H2;;/q-1;;;;+3/p-2/t4-,6-,7+,10+;;;;/m0..../s1
• InChIKey: FJSJQPRHXPUMLC-LRDMJOKZSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(oxo)tungstendiol
• IUPAC Traditional name: @adenosine monotungstate
• Synonyms: Adenosine Monotungstate

Database IDs

• PubChem SID: 46508688; 160965568
• PubChem CID: 46936368

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.299282
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -3.1331995
• LogD (pH = 7.4): -2.9867487
• Log P: -2.9845
• Molar Refractivity: 68.5533 cm^3
• Polarizability: 33.80339 Å^3
• Polar Surface Area: 186.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -1.2
• LOG S: -1.5
• Solubility (Water): 1.58e+01 g/l

DETAILS

DrugBank - DB02373

Drug information: experimental