Product Name :
Acetoacetyl coenzyme A sodium salt hydrate
Specifications & Purity :
≥90%
CAS :
1420-36-6
Formula:
C25H40N7O18P3S·xNa+·yH2O
Molecular Weight :
851.61(anhydrous free acid basis)
MDL number:
Synonyms :
acetoacetyl-CoA|Acetoacetyl coenzyme A|Acetoacetyl coa|1420-36-6|3-acetoacetyl-CoA|S-Acetoacetylcoenzyme A|acetoacetyl-coenzyme a|S-Acetoacetyl-CoA|Coenzyme A, S-(3-oxobutanoate)|S-acetoacetyl-coenzyme A|acetoacetyl-S-CoA|S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)
Shipped In:
Dry ice
IUPAC Name :
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate
INCHI :
InChI=1S/C25H40N7O18P3S/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)/t14-,18-,19-,20+,24-/m1/s1
InChi Key:
OJFDKHTZOUZBOS-CITAKDKDSA-N
Canonical SMILES:
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
Isomeric SMILES:
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
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