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Coenzyme A, S-1H-benzimidazole-6-carboxylate

Catalog No. : NC296402

CAS No. : 1622324-44-0

Product Level :

Brand : NewCan Bio

Molecular Formula : C₂₉H₄₀N₉O₁₇P₃S

Chemical Name : Coenzyme A, S-1H-benzimidazole-6-carboxylate

Molecular Weight : 911.66

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Basic information

Standard English name
Cas No.	1622324-44-0
Alias	(2R)-4-(((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-1-((3-((2-mercaptoethyl)amino)-3-oxopropyl)amino)-3,3-dimethyl-1-oxobutan-2-yl 1H-benzo[d]imidazole-6-carboxylate
Canonical Smiles	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2C(N)=NC=NC1=2)[C@@H](OC(=O)C1C=C2NC=NC2=CC=1)C(=O)NCCC(=O)NCCS
MDL No.
Exact Mass	911.14757
Smiles	SCCNC(CCNC([C@H](OC(C1=CC=C2N=CNC2=C1)=O)C(C)(COP(OP(OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)OP(O)(O)=O)(O)=O)(O)=O)C)=O)=O

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Inchi	InChI=1S/C29H40N9O17P3S/c1-29(2,23(26(41)32-6-5-19(39)31-7-8-59)53-28(42)15-3-4-16-17(9-15)34-12-33-16)11-51-58(48,49)55-57(46,47)50-10-18-22(54-56(43,44)45)21(40)27(52-18)38-14-37-20-24(30)35-13-36-25(20)38/h3-4,9,12-14,18,21-23,27,40,59H,5-8,10-11H2,1-2H3,(H,31,39)(H,32,41)(H,33,34)(H,46,47)(H,48,49)(H2,30,35,36)(H2,43,44,45)/t18-,21-,22-,23+,27-/m1/s1
InchiKey	NXUWDAYPIUXPOP-SXQYHYLKSA-N
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