CAS No.13131-49-2 | Coenzyme A, S-formate

Basic Information

Names and Identifiers

Coenzyme A, S-formate
S-[2-[3-[[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] me
Formyl-CoA
formyl-coenzyme A
S-{(9R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} thioformate (non-preferred name)

S-[2-[3-[[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] methanethioate
Formyl coenzyme A
Formyl CoA
C22H36N7O17P3S
Formyl-coenzyme A
(Acyl-CoA)
[M+H]+
9-{5-O-[{[{4-[(3-{[2-(Formylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine
S-(2-(3-((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)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) methanethioate
Q27098077
DTXSID90927156
C00798
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] methanethioate
formyl-CoA
3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(formylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
S-{(9r,13s,15r)-17-[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]-9,13,15-Trihydroxy-10,10-Dimethyl-13,15-Dioxido-4,8-Dioxo-12,14,16-Trioxa-3,7-Diaza-13,15-Diphosphaheptadec-1-Yl} Thioformate
S-{(9r,13s,15r)-17-[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]-9,13,15-Trihydroxy-10,10-Dimethyl-13,15-Dioxido-4,8-Dioxo-12,14,16-Trioxa-3,7-Diaza-13,15-Diphosphaheptadec-1-Yl} Thioformate
CHEBI:15522
CHEBI:15522
Formyl-coenzyme A
Formyl-coenzyme A
FYN
FYN
13131-49-2
13131-49-2
C22-H36-N7-O17-P3-S
C22-H36-N7-O17-P3-S
Formyl coenzyme A
S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} thioformate (non-preferred name)

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InChIKey：SXMOKYXNAPLNCW-BWGWEBPHSA-N
Inchi：InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17?,21-/m1/s1
SMILES：C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(OP(OC[C@@H]1[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](N2C=NC3=C2N=CN=C3N)O1)(O)=O)(O)=O

Chemical and Physical Properties