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

• ChemBase ID: 103289
• Molecular Formular: C10H13Li4N6O13P3
• Molecular Mass: 545.927903
• Monoisotopic Mass: 546.0393626
• SMILES: [Li+].[Li+].[Li+].[Li+].Nc1nc2c(ncn2C2OC(COP(=O)([O-])OP(=O)([O-])NP(=O)([O-])[O-])C(O)C2O)c(O)n1
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(NP(=O)([O-])[O-])[O-])[O-])OC(C1O)n1cnc2c1nc(N)nc2O.[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C10H17N6O13P3.4Li/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22;;;;/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24);;;;/q;4*+1/p-4
• InChIKey: NUKFMILQQVRELO-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetralithium(1+) ion {[({[5-(2-amino-6-hydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]amino}phosphonate
• IUPAC Traditional name: tetraLithoTab ({[5-(2-amino-6-hydroxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)aminophosphonate
• Synonyms: GMP-PNP; Guanosine 5'-[β,β-imido]triphosphate tetralithium salt; β,β-Imidoguanosine 5'-triphosphate tetralithium salt; 5'-GUANYLYL-IMIDODIPHOSPHATE

Database IDs

• CAS Number: 64564-03-0
• PubChem SID: 162090355
• PubChem CID: 44134760

CALCULATED PROPERTIES

• Acid pKa: -5.4856544
• H Acceptors: 15
• H Donor: 5
• LogD (pH = 5.5): -10.115347
• LogD (pH = 7.4): -12.211056
• Log P: -5.0963454
• Molar Refractivity: 95.2042 cm^3
• Polarizability: 39.275867 Å^3
• Polar Surface Area: 313.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02151204

Tetralithium Salt