disodium [5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydrogen phosphonatooxy)phosphonate

• ChemBase ID: 102193
• Molecular Formular: C9H13N3Na2O11P2
• Molecular Mass: 447.140082
• Monoisotopic Mass: 446.98207007
• SMILES: [Na+].[Na+].Nc1nc(=O)n(cc1)C1OC(COP(=O)([O-])OP(=O)(O)[O-])C(O)C1O
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(O)[O-])[O-])OC(C1O)n1ccc(nc1=O)N.[Na+].[Na+]
• InChI: InChI=1S/C9H15N3O11P2.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);;/q;2*+1/p-2
• InChIKey: ZGDYAAWYYNVXEB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydrogen phosphonatooxy)phosphonate
• IUPAC Traditional name: dipotassium [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphonatooxyphosphonate
• Synonyms: CYTIDINE-5'-DIPHOSPHATE DISODIUM SALT HYDRATE

Database IDs

• CAS Number: 54394-90-0
• PubChem SID: 162088639
• PubChem CID: 20357697

CALCULATED PROPERTIES

• Acid pKa: 2.1303725
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -7.7573943
• LogD (pH = 7.4): -8.386943
• Log P: -3.6281192
• Molar Refractivity: 74.0472 cm^3
• Polarizability: 30.625278 Å^3
• Polar Surface Area: 227.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02100529

Disodium Salt
Hemihydrate
Crystalline
Note: Our product is the disodium salt. Some dealers fail to properly identify their product by calling it merely "sodium salt". That may be the mono-, di-, or trisodium salts or any mixture of these products. This ambiguity may reflect a lower quality, uncharacterized product.