S-[2-[3-[[4-[[(2R,3S,4R,5R)-5-(6-氨基嘌呤-9-基)-4-羟基-3-磷氧代四氢呋喃-2-基]甲氧基-羟基磷酰基]氧代-羟基磷酰基]氧代-2-羟基-3,3-二甲基丁酰]氨基]丙酰氨基]乙基] 辛-2-烯乙酸酯

S-[2-[3-[[4-[[(2R,3S,4R,5R)-5-(6-氨基嘌呤-9-基)-4-羟基-3-磷氧代四氢呋喃-2-基]甲氧基-羟基磷酰基]氧代-羟基磷酰基]氧代-2-羟基-3,3-二甲基丁酰]氨基]丙酰氨基]乙基] 辛-2-烯乙酸酯

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] oct-2-enethioate

又称：Coenzyme A,S-(2E)-2-octenoate, S-(2E)-2-octenoate Coenzyme A, 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] oct-2-enethioate, 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] (E)-oct-2-enethioate, S-{1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} oct-2-enethioate

分子式	C29H48N7O17P3S
分子量	891.20 g/mol
LogP	-2.8
拓扑极性表面积	389.0 Ų
氢键供体数	9
氢键受体数	22
可旋转键数	25
精确质量	891.20404
重原子数	57
复杂度	1530.0

化学标识符

CAS 编号	10018-94-7
SMILES	CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(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
InChIKey	CPSDNAXXKWVYIY-FFJUWABQSA-N