CAS 36051-68-0|disodium dihydrate {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate|CYTIDINE-5'-TRIPHOSPHATE DIS...

General Information

Structure

Molecular Formula

C₉H₁₈N₃Na₂O₁₆P₃

Molecular Mass

563.150543

Exact Mass

562.96952996

Charge

InChI

InChI=1S/C9H16N3O14P3.2Na.2H2O/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);;;2*1H2/q;2*+1;;/p-2

InChIKey

KNSYTSUGTLJHPS-UHFFFAOYSA-L

Canonic Smiles

OC1C(COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])O)OC(C1O)n1ccc(nc1=O)N.O.O.[Na+].[Na+]

Isomeric Smiles

O.O.[Na+].[Na+].Nc1nc(=O)n(cc1)C1OC(COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])C(O)C1O

Calculated Properties

JChem

Acid pKa

0.85589504

H Acceptors

H Donor

LogD (pH = 5.5)

-10.4569

LogD (pH = 7.4)

-11.185112

Log P

-4.3161836

Molar Refractivity

84.9201

Polarizability

35.437332

Polar Surface Area

273.86

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

disodium dihydrate {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl (hydrogen phosphonatooxy)phosphonate

Synonyms

CYTIDINE-5'-TRIPHOSPHATE DISODIUM SALT DIHYDRATECTP

IUPAC Traditional name

dipotassium dihydrate [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl hydrogen phosphonatooxyphosphonate

Names and Identifiers

Registration numbers

CAS Number

36051-68-0

EC Number

252-849-3

PubChem CID

44134649