lithium(1+) ion [(2R,3S,4R,5R)-5-{6-[(6-aminohexyl)amino]-9H-purin-9-yl}-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl hydrogen phosphate

• ChemBase ID: 132078
• Molecular Formular: C16H27LiN6O10P2
• Molecular Mass: 532.308302
• Monoisotopic Mass: 532.1423939
• SMILES: [Li+].c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)[O-])OP(=O)(O)O)O)NCCCCCCN
• Canonical SMILES: NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)OP(=O)(O)O)COP(=O)(O)[O-].[Li+]
• InChI: InChI=1S/C16H28N6O10P2.Li/c17-5-3-1-2-4-6-18-14-11-15(20-8-19-14)22(9-21-11)16-12(23)13(32-34(27,28)29)10(31-16)7-30-33(24,25)26;/h8-10,12-13,16,23H,1-7,17H2,(H,18,19,20)(H2,24,25,26)(H2,27,28,29);/q;+1/p-1/t10-,12-,13-,16-;/m1./s1
• InChIKey: IFPMERQTLAQAJP-KHXPSBENSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion [(2R,3S,4R,5R)-5-{6-[(6-aminohexyl)amino]-9H-purin-9-yl}-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl hydrogen phosphate
• IUPAC Traditional name: lithium(1+) ion [(2R,3S,4R,5R)-5-{6-[(6-aminohexyl)amino]purin-9-yl}-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl hydrogen phosphate
• Synonyms: N6-(6-Aminohexyl)adenosine 3′,5′-diphosphate lithium salt

Database IDs

• CAS Number: 102029-47-0
• MDL Number: MFCD00056981
• PubChem SID: 162226355
• PubChem CID: 71308513

CALCULATED PROPERTIES

• Acid pKa: 0.7043863
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): -5.0534463
• LogD (pH = 7.4): -7.370814
• Log P: -5.8127136
• Molar Refractivity: 115.9749 cm^3
• Polarizability: 45.871227 Å^3
• Polar Surface Area: 247.46 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36