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

• ChemBase ID: 133044
• Molecular Formular: C16H30LiN7O13P3
• Molecular Mass: 628.310783
• Monoisotopic Mass: 628.1274485
• SMILES: [Li].c1nc(c2c(n1)n(c(n2)NCCCCCCN)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
• Canonical SMILES: NCCCCCCNc1nc2c(n1C1OC(C(C1O)O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)ncnc2N.[Li]
• InChI: InChI=1S/C16H30N7O13P3.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(34-15)7-33-38(29,30)36-39(31,32)35-37(26,27)28;/h8-9,11-12,15,24-25H,1-7,17H2,(H,19,22)(H,29,30)(H,31,32)(H2,18,20,21)(H2,26,27,28)
• InChIKey: MHZTWHRRGHIGTO-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](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid lithium
• IUPAC Traditional name: {[(5-{6-amino-8-[(6-aminohexyl)amino]purin-9-yl}-3,4-dihydroxyoxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxyphosphonic acid lithium
• Synonyms: 8-(6-Aminohexyl)aminoadenosine 5′-triphosphate lithium salt

Database IDs

• CAS Number: 102029-46-9
• MDL Number: MFCD00056946
• PubChem SID: 162227321
• PubChem CID: 71308625

CALCULATED PROPERTIES

• Acid pKa: 0.9196445
• H Acceptors: 16
• H Donor: 9
• LogD (pH = 5.5): -7.6050467
• LogD (pH = 7.4): -8.276516
• Log P: -5.6735735
• Molar Refractivity: 132.1432 cm^3
• Polarizability: 52.05292 Å^3
• Polar Surface Area: 317.18 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C