{[4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-3-yl]oxy}phosphonic acid lithium

• ChemBase ID: 131949
• Molecular Formular: C23H36LiN7O16P3S
• Molecular Mass: 798.496523
• Monoisotopic Mass: 798.13121355
• SMILES: [Li].CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1ncn1c2ncc1)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
• Canonical SMILES: SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncn1c2ncc1)O)O)(C)C)O.[Li]
• InChI: InChI=1S/C23H36N7O16P3S.Li/c1-23(2,18(33)21(34)26-4-3-14(31)24-6-8-50)10-43-49(40,41)46-48(38,39)42-9-13-17(45-47(35,36)37)16(32)22(44-13)30-12-27-15-19-25-5-7-29(19)11-28-20(15)30;/h5,7,11-13,16-18,22,32-33,50H,3-4,6,8-10H2,1-2H3,(H,24,31)(H,26,34)(H,38,39)(H,40,41)(H2,35,36,37)
• InChIKey: GLWPZGVZHGEHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-3-yl]oxy}phosphonic acid lithium
• IUPAC Traditional name: {4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]-5-{imidazo[2,1-f]purin-3-yl}oxolan-3-yl}oxyphosphonic acid lithium
• Synonyms: 1,N6-Ethenocoenzyme A lithium salt

Database IDs

• CAS Number: 103213-58-7
• MDL Number: MFCD00070088
• PubChem SID: 162226226
• PubChem CID: 71308497

CALCULATED PROPERTIES

• Acid pKa: 0.86350596
• H Acceptors: 15
• H Donor: 9
• LogD (pH = 5.5): -10.495599
• LogD (pH = 7.4): -12.237295
• Log P: -5.141945
• Molar Refractivity: 169.1364 cm^3
• Polarizability: 67.57802 Å^3
• Polar Surface Area: 324.95 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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