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

• ChemBase ID: 103156
• Molecular Formular: C9H18N3Na2O16P3
• Molecular Mass: 563.150543
• Monoisotopic Mass: 562.96952996
• SMILES: O.O.[Na+].[Na+].Nc1nc(=O)n(cc1)C1OC(COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])C(O)C1O
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])O)OC(C1O)n1ccc(nc1=O)N.O.O.[Na+].[Na+]
• 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

NAMES AND DATABASE IDS

Names

• 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
• IUPAC Traditional name: dipotassium dihydrate [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl hydrogen phosphonatooxyphosphonate
• Synonyms: CTP; CYTIDINE-5'-TRIPHOSPHATE DISODIUM SALT DIHYDRATE

Database IDs

• CAS Number: 36051-68-0
• EC Number: 252-849-3
• PubChem SID: 162090347
• PubChem CID: 44134649

CALCULATED PROPERTIES

• Acid pKa: 0.85589504
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): -10.4569
• LogD (pH = 7.4): -11.185112
• Log P: -4.3161836
• Molar Refractivity: 84.9201 cm^3
• Polarizability: 35.437332 Å^3
• Polar Surface Area: 273.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 99-100%

DETAILS

MP Biomedicals - 02150765

Disodium Salt
Dihydrate
White crystalline powder
Purity: 99-100%
Prepared from yeast by enzymatic phosphorylation of CMP.