Structure of Coenzyme A, s-(2-hydroxypropanoate) CAS 1926-57-4

Iden­ti­fi­ca­tion

CAS Number

1926-57-4

Name

Coen­zyme A, s-(2-hydroxypropanoate)

Syn­onyms

1926-57-4[RN]
2-Hydrox­­ypropanethioate de S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-3,5-dioxydo-2,4,6-trioxa-11,15-d iaza-3λ~5~,5λ~5~-diphosphaheptadécan-17-yle}
[French]
[ACD/IUPAC Name]
2-hydrox­­ypropanoyl CoA
2-hydrox­­ypropanoyl coen­zyme A
Adeno­sine, 5′-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[(2-hydroxy-1-oxopropyl)thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3′-(dihydrogen phos­phate)
[ACD/​Index Name]
Coen­zyme A, S-(2-hydroxypropanoate)
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ~5~,5λ~5~- diphos­pha­hep­­­tade­­can-17-yl} 2-hydrox­­ypropanethioate
[ACD/IUPAC Name]
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ~5~,5λ~5~- diphosphaheptadecan-17-yl}-2-hydroxypropanthioat
[Ger­man]
[ACD/IUPAC Name]
Unver­i­fied
2-hydrox­­ypro­pi­onyl CoA
3′-phosphoadenosine 5′-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihy­dro­gen diphos­phate}
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-3-[2-[2-(2-hydro
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-{[2-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
Coen­zyme A, lac­­toyl-
lac­­toyl-CoA
Lac­­toyl-coen­zyme A
Lactyl-coa
S-(2-hydroxypropanoate)coenzyme A
S-(2-hydroxypropanoyl)coenzyme A
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
α-hydrox­­ypropanoyl CoA
α-hydrox­­ypropanoyl coen­zyme A
α-hydrox­­ypro­pi­onyl CoA
α-hydrox­­ypro­pi­onyl coen­zyme A

SMILES

CC(O)C(=O)SCC­NC(=O)CCNC(=O)C@HC(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1OC@@HC@H[C@@H]1OP(=O)(O)O

Std­InChI

InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1

Std­InChIKey

VIWKE­BOL­LIEAIL-FBMOW­­MAE­SA-N

Mol­e­c­u­lar Formula

C24H40N7O18P3S

Mol­e­c­u­lar Weight

839.597

Prop­er­ties

Appear­ance

White pow­der

Safe­ty Data

RIDADR

NONH for all modes of transport

WGK Germany

3

Spec­i­fi­ca­tions and Oth­er Infor­ma­tion of Our Coen­zyme A, s-(2-hydroxypropanoate) CAS 1926-57-4

Iden­ti­fi­ca­tion Methods

HNMR, HPLC

Puri­ty

98% min

Shelf Life

2 years

Stor­age

Under room tem­per­a­ture away from light

Known Appli­ca­tion

Lig­and used in a syn­the­sis of het­e­ro­cy­cles by pal­la­di­um-cat­­a­lyzed C-N cross cou­pling of 3-bro­­moth­­io­phenes with 2-aminopy­­ridines. Also used in a ruthe­ni­um-cat­­a­lyzed alky­la­tion of active meth­yl­ene com­pounds with alco­hols. Met­al chelat­ing lig­and for catalysis.

This prod­uct is devel­oped by our R&D com­pa­ny Wat­son Bio Ltd (https://​www​.wat​son​-bio​.com/).

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