tetralithium(1+) ion [5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[dioxido(sulfanylidene)-$l^{5}-phosphanyl phosphonato]oxy}phosphonate

• ChemBase ID: 105198
• Molecular Formular: C10H12Li4N5O13P3S
• Molecular Mass: 562.978263
• Monoisotopic Mass: 563.00053456
• SMILES: [Li+].[Li+].[Li+].[Li+].Nc1nc2c(ncn2C2OC(COP(=O)([O-])OP(=O)([O-])OP(=S)([O-])[O-])C(O)C2O)c(=O)[nH]1
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(OP(=S)([O-])[O-])[O-])[O-])OC(C1O)n1cnc2c1nc(N)[nH]c2=O.[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C10H16N5O13P3S.4Li/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32;;;;/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18);;;;/q;4*+1/p-4
• InChIKey: AMQXJFWJOAWCPV-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetralithium(1+) ion [5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[dioxido(sulfanylidene)-$l^{5}-phosphanyl phosphonato]oxy}phosphonate
• IUPAC Traditional name: tetraLithoTab [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [dioxido(sulfanylidene)-$l^{5}-phosphanyl phosphonato]oxyphosphonate
• Synonyms: GUANOSINE-5'-O-(3-THIOTRIPHOSPHATE)

Database IDs

• CAS Number: 94825-44-2
• EC Number: 305-606-1
• PubChem SID: 162091981
• PubChem CID: 44134755

CALCULATED PROPERTIES

• Acid pKa: 0.9068175
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): -9.715189
• LogD (pH = 7.4): -11.171269
• Log P: -2.812619
• Molar Refractivity: 100.7439 cm^3
• Polarizability: 41.085682 Å^3
• Polar Surface Area: 289.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate

Product Information

• Purity: >85%

DETAILS

MP Biomedicals - 02159032

Purity: >85%
A GTP analog which activates protein G.

REFERENCES

• Silk, S.T., et al., J. Biol. Chem., 264: 21466, (1989).
• Gilman, A.G., Annu. Rev. Biochem., 56: 615, (1987)