trilithium(1+) ion ({[(2S,5R)-5-(6-amino-9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(hydrogen phosphonatooxy)phosphinate

• ChemBase ID: 104906
• Molecular Formular: C10H13Li3N5O11P3
• Molecular Mass: 492.981403
• Monoisotopic Mass: 493.0304548
• SMILES: [Li+].[Li+].[Li+].Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O1
• Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1CC[C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C10H16N5O11P3.3Li/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;;/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18);;;/q;3*+1/p-3/t6-,7+;;;/m0.../s1
• InChIKey: ZTVIJXZPFNMGOR-PXJNTPRPSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trilithium(1+) ion ({[(2S,5R)-5-(6-amino-9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(hydrogen phosphonatooxy)phosphinate
• IUPAC Traditional name: trilithium(1+) ion {[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl phosphonato}oxy(hydrogen phosphonatooxy)phosphinate
• Synonyms: 2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE LITHIUM SALT

Database IDs

• CAS Number: 93939-70-9
• PubChem SID: 162093302
• PubChem CID: 71299744

CALCULATED PROPERTIES

• Acid pKa: 0.8995992
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): -8.222937
• LogD (pH = 7.4): -8.860546
• Log P: -4.3889847
• Molar Refractivity: 90.1446 cm^3
• Polarizability: 36.817757 Å^3
• Polar Surface Area: 247.16 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 - 02157667

Lithium Salt
Purity: 85%
1 mg is approx. 2 μmoles. Inhibits chain elongation typically catalyzed by DNA polymerase I.

REFERENCES

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