tetralithium(1+) ion {[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]amino}phosphonate

• ChemBase ID: 103287
• Molecular Formular: C10H13Li4N6O12P3
• Molecular Mass: 529.928503
• Monoisotopic Mass: 530.04444798
• SMILES: [Li+].[Li+].[Li+].[Li+].Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])OP(=O)([O-])NP(=O)([O-])[O-])C(O)C1O
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(NP(=O)([O-])[O-])[O-])[O-])OC(C1O)n1cnc2c1ncnc2N.[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C10H17N6O12P3.4Li/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21;;;;/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23);;;;/q;4*+1/p-4
• InChIKey: FDBDJIGGLGUOPP-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetralithium(1+) ion {[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]amino}phosphonate
• IUPAC Traditional name: tetraLithoTab ({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)aminophosphonate
• Synonyms: AMP-PNP; Adenylyl imidodiphosphate tetralithium salt; β,β-Imidoadenosine 5'-triphosphate tetralithium salt; 5'-ADENYLYL-β,γ-IMIDODIPHOSPHATE

Database IDs

• CAS Number: 72957-42-7
• EC Number: 277-127-5
• PubChem SID: 162090573
• PubChem CID: 44134521

CALCULATED PROPERTIES

• Acid pKa: -7.0347695
• H Acceptors: 14
• H Donor: 4
• LogD (pH = 5.5): -10.606115
• LogD (pH = 7.4): -12.588192
• Log P: -7.64975
• Molar Refractivity: 93.2773 cm^3
• Polarizability: 38.54618 Å^3
• Polar Surface Area: 293.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 02151202

Tetralithium Salt Purified by HPLC