({[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid lithium

• ChemBase ID: 104907
• Molecular Formular: C9H16LiN3O12P3
• Molecular Mass: 458.098523
• Monoisotopic Mass: 458.01068741
• SMILES: [Li].Nc1nc(=O)n(cc1)C1CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
• Canonical SMILES: Nc1ccn(c(=O)n1)C1CCC(O1)COP(=O)(OP(=O)(OP(=O)(O)O)O)O.[Li]
• InChI: InChI=1S/C9H16N3O12P3.Li/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16;/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)
• InChIKey: OVYXSYHZHCRXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid lithium
• IUPAC Traditional name: ({[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid lithium
• Synonyms: 2',3'-DIDEOXYCYTIDINE-5'-TRIPHOSPHATE LITHIUM SALT

Database IDs

• CAS Number: 93939-77-6
• PubChem SID: 162091740
• PubChem CID: 44134674

CALCULATED PROPERTIES

• Acid pKa: 0.88232905
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -8.846369
• LogD (pH = 7.4): -9.5758
• Log P: -2.9875977
• Molar Refractivity: 84.8589 cm^3
• Polarizability: 34.191364 Å^3
• Polar Surface Area: 227.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate
• European Hazard Symbols: Corrosive (C); Flammable (F)
• Risk Statements: R:14/15-34
• Safety Statements: S:8-45

Product Information

• Purity: 85%

DETAILS

MP Biomedicals - 02157668

Lithium Salt
Purity: 85%
1 mg is approx. 2 μmoles. Inhibitor of DNA polymerase I - catalyzed chain elongation.

REFERENCES

• Sanger, F., et al., Proc. Nat. Acad. Sci. USA , 74 : 5463 (1977).