[(5-{6-amino-8-[(6-aminohexyl)amino]-9H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl)methoxy]phosphonic acid lithium

• ChemBase ID: 133045
• Molecular Formular: C16H28LiN7O7P
• Molecular Mass: 468.350981
• Monoisotopic Mass: 468.19478745
• SMILES: [Li].c1nc(c2c(n1)n(c(n2)NCCCCCCN)C1C(C(C(O1)COP(=O)(O)O)O)O)N
• Canonical SMILES: NCCCCCCNc1nc2c(n1C1OC(C(C1O)O)COP(=O)(O)O)ncnc2N.[Li]
• InChI: InChI=1S/C16H28N7O7P.Li/c17-5-3-1-2-4-6-19-16-22-10-13(18)20-8-21-14(10)23(16)15-12(25)11(24)9(30-15)7-29-31(26,27)28;/h8-9,11-12,15,24-25H,1-7,17H2,(H,19,22)(H2,18,20,21)(H2,26,27,28)
• InChIKey: QAANYDRGGFZBII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{6-amino-8-[(6-aminohexyl)amino]-9H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl)methoxy]phosphonic acid lithium
• IUPAC Traditional name: (5-{6-amino-8-[(6-aminohexyl)amino]purin-9-yl}-3,4-dihydroxyoxolan-2-yl)methoxyphosphonic acid lithium
• Synonyms: 8-(6-Aminohexyl)aminoadenosine 5′-monophosphate lithium salt

Database IDs

• CAS Number: 102029-82-3
• MDL Number: MFCD00070103
• PubChem SID: 162227322; 24890809
• PubChem CID: 16218901

CALCULATED PROPERTIES

• Acid pKa: 1.2364541
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -2.5314262
• LogD (pH = 7.4): -3.5532503
• Log P: -2.595932
• Molar Refractivity: 110.3974 cm^3
• Polarizability: 42.627537 Å^3
• Polar Surface Area: 224.12 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC)

DETAILS

Sigma Aldrich - A3771

Application
Ligand for preparation of affinity chromatography medium.