1-[(3aS,4R,6S,6aR)-2,2-dihydroxy-6-(hydroxymethyl)-2-oxo-tetrahydrofuro[3,4-d]1,3-dioxa-2-vanadacyclopentan-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 3184
• Molecular Formular: C9H12N2O9V
• Molecular Mass: 343.14108
• Monoisotopic Mass: 342.99823947
• SMILES: OC[C@@H]1O[C@H]([C@H]2O[V](=O)(O)(O)O[C@H]12)n1ccc(=O)[nH]c1=O
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]2[C@@H]1O[V](=O)(O2)(O)O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C9H10N2O6.2H2O.O.V/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;;;;/h1-2,4,6-8,12H,3H2,(H,10,13,16);2*1H2;;/q-2;;;;+4/p-2/t4-,6+,7-,8+;;;;/m0..../s1
• InChIKey: JSPAHXDHRUTBDP-VKTKOMAXSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,4R,6S,6aR)-2,2-dihydroxy-6-(hydroxymethyl)-2-oxo-tetrahydrofuro[3,4-d]1,3-dioxa-2-vanadacyclopentan-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: @uridine-2',3'-vanadate
• Synonyms: Uridine-2',3'-Vanadate

Database IDs

• PubChem SID: 46507205; 160966628
• PubChem CID: 46936702

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.697152
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.1005273
• LogD (pH = 7.4): -2.1026697
• Log P: -2.1005
• Molar Refractivity: 56.7089 cm^3
• Polarizability: 25.812326 Å^3
• Polar Surface Area: 154.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.01
• LOG S: -1.4
• Solubility (Water): 1.37e+01 g/l

DETAILS

DrugBank - DB03512

Drug information: experimental