trisodium 3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

• ChemBase ID: 102996
• Molecular Formular: C25H37N7Na3O18P3S
• Molecular Mass: 917.552973
• Monoisotopic Mass: 917.08217111
• SMILES: [Na+].[Na+].[Na+].CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(C(O)C1OP(=O)(O)[O-])n1cnc2c1ncnc2N
• Canonical SMILES: O=C(NCCSC(=O)CC(=O)C)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C25H40N7O18P3S.3Na/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32;;;/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41);;;/q;3*+1/p-3
• InChIKey: KJJYKBIEKQJXHM-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate
• IUPAC Traditional name: tripotassium 3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate
• Synonyms: ACETOACETYL COENZYME A SODIUM SALT

Database IDs

• CAS Number: 102029-52-7
• PubChem SID: 162090218
• PubChem CID: 44134488

CALCULATED PROPERTIES

• Acid pKa: 0.82524794
• H Acceptors: 18
• H Donor: 6
• LogD (pH = 5.5): -10.05977
• LogD (pH = 7.4): -12.275877
• Log P: -6.5200286
• Molar Refractivity: 178.7381 cm^3
• Polarizability: 72.16904 Å^3
• Polar Surface Area: 389.19 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 90-95%

DETAILS

MP Biomedicals - 02150224

Sodium Salt
Purity: 90-95%