Methylenecyclopropyl acetyl-coa

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-(2-methylidenecyclopropyl)ethanethioate

Also Known As: Methylenecyclopropyl acetyl-coa|Methylenecyclopropyl acetyl-coenzyme A|2-Methyl-pelargonsaeure-methylester|Coenzyme A, S-(2-methylenecyclopropaneacetate)|(+/-)-(2-methylenecyclopropyl)acetyl-CoA|Methylenecyclopropyl acetyl-CoA; (Acyl-CoA); [M+H]+;|S-[2-[3-[[(2R)-4-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-(2-methylidenecyclopropyl)ethanethioate|9-{5-O-[({[(3R)-3,4-Dihydroxy-4-({3-hydroxy-3-[(2-{[(2-methylidenecyclopropyl)acetyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-3-O-phosphono-D-ribofuranosyl}-9H-purin-6-amine|9-{5-O-[({[3,4-Dihydroxy-4-({3-hydroxy-3-[(2-{[(2-methylidenecyclopropyl)acetyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine|s-{(9r)-1-[(2r,3s,4r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3|E5,5|E5-diphosphaheptadecan-17-yl}(2-methylidenecyclopropyl)ethanethioate(non-preferred name)

Molecular Formula	C27H42N7O17P3S
Molecular Weight	861.1571 g/mol
LogP	-5.2
Topological Polar Surface Area	389.0 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	22
Rotatable Bonds	22
Exact Mass	861.1571
Monoisotopic Mass	861.1571
Heavy Atoms	55
Complexity	1560.0

Chemical Identifiers

CAS Number	635-86-9
SMILES	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4CC4=C)O
InChIKey	LRZLYYOBCYKACZ-YVOTYHKYSA-N