trilithium(1+) ion ({[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(sulfanylidene)phosphonite

• ChemBase ID: 105199
• Molecular Formular: C10H12Li3N5O10P2S
• Molecular Mass: 477.065302
• Monoisotopic Mass: 477.02602452
• SMILES: [Li+].[Li+].[Li+].Nc1nc2c(ncn2C2OC(COP(=O)([O-])OP(=S)([O-])[O-])C(O)C2O)c(=O)[nH]1
• Canonical SMILES: OC1C(COP(=O)(OP(=S)([O-])[O-])[O-])OC(C1O)n1cnc2c1nc(N)[nH]c2=O.[Li+].[Li+].[Li+]
• InChI: InChI=1S/C10H15N5O10P2S.3Li/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-26(19,20)25-27(21,22)28;;;/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H2,21,22,28)(H3,11,13,14,18);;;/q;3*+1/p-3
• InChIKey: LMCWQGPJYZRMKU-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trilithium(1+) ion ({[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(sulfanylidene)phosphonite
• IUPAC Traditional name: triLithoTab {[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy(sulfanylidene)phosphonite
• Synonyms: GDP-β-S; GUANOSINE-5'-O-(2-THIODIPHOSPHATE) TRILITHIUM SALT

Database IDs

• CAS Number: 97952-36-8
• EC Number: 308-328-9
• PubChem SID: 162093290
• PubChem CID: 44134754

CALCULATED PROPERTIES

• Acid pKa: 1.8169125
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -6.856905
• LogD (pH = 7.4): -8.087921
• Log P: -2.5928953
• Molar Refractivity: 90.9927 cm^3
• Polarizability: 36.422047 Å^3
• Polar Surface Area: 239.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate

Product Information

• Purity: >85%

DETAILS

MP Biomedicals - 02159033

Trilithium salt
Purity: >85%
A GDP analog which is a complete inhibitor of protein G activation by GTP and GTP analogs.

REFERENCES

• Burch, R.M. and Axelrod, J., et al., Proc. Natl. Acad. Sci. USA, 84 : 6374, (1987).
• Silk, S.T., et al., J. Biol. Chem. , 264 : 21466, (1987).
• Gilman, A.G., Annu. Rev. Biochem. , 56 : 615, (1987).