5-[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1,3-dioxo-2,4-dioxa-1,3-ditungstapentane-1,1,3-triol

• ChemBase ID: 1940
• Molecular Formular: C10H15N5O10W2
• Molecular Mass: 732.9336
• Monoisotopic Mass: 732.98375371
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[W](=O)(O)O[W](=O)(O)O)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@H]1[C@H](CO[W](=O)(O[W](=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C10H12N5O4.3H2O.3O.2W/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);3*1H2;;;;;/q-1;;;;;;;2*+2/p-3/t4-,6-,7+,10+;;;;;;;;/m0......../s1
• InChIKey: OIACDJFRUAAXOT-WKUNHNPKSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1,3-dioxo-2,4-dioxa-1,3-ditungstapentane-1,1,3-triol
• IUPAC Traditional name: @adenosine-5'-ditungstate
• Synonyms: Adenosine-5'-Ditungstate

Database IDs

• PubChem SID: 46504581; 160965395
• PubChem CID: 0

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.181268
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -3.7495995
• LogD (pH = 7.4): -3.6031504
• Log P: -3.6009
• Molar Refractivity: 73.911 cm^3
• Polarizability: 43.564445 Å^3
• Polar Surface Area: 232.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -1.15
• LOG S: -1.85
• Solubility (Water): 1.04e+01 g/l

DETAILS

DrugBank - DB02183

Drug information: experimental