dilithium(1+) ion {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(sulfanylidene)phosphonite

• ChemBase ID: 105255
• Molecular Formular: C10H12Li2N5O6PS
• Molecular Mass: 375.152941
• Monoisotopic Mass: 375.05659986
• SMILES: [Li+].[O-]P(=S)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1ncnc2N.[Li+]
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=S)([O-])[O-].[Li+].[Li+]
• InChI: InChI=1S/C10H14N5O6PS.2Li/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18,19)23;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
• InChIKey: FZXPFDFAEUBVHA-IDIVVRGQSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dilithium(1+) ion {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(sulfanylidene)phosphonite
• IUPAC Traditional name: dilithium(1+) ion [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(sulfanylidene)phosphonite
• Synonyms: AMP-S; ADENOSINE-5'-O-THIOMONOPHOSPHATE DILITHIUM SALT

Database IDs

• CAS Number: 93839-85-1
• EC Number: 298-858-6
• PubChem SID: 162092073
• PubChem CID: 71299712

CALCULATED PROPERTIES

• Acid pKa: 1.6453104
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -3.8851058
• LogD (pH = 7.4): -5.0125074
• Log P: -4.1309295
• Molar Refractivity: 79.816 cm^3
• Polarizability: 31.99602 Å^3
• Polar Surface Area: 174.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate, Protect from light

DETAILS

MP Biomedicals - 02159550

Dilithium Salt
Acts as substrate and inhibitor for AMP-dependent enzyme systems.

REFERENCES

• Murray, A.W. and Atkinson, M.R., Biochemistry , 7 : 4023, (1968).