Name: 2-Oxepin-2(3H)-ylideneacetyl-CoA
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT219619138
Cas No:1308875-35-5
常用名:2-Oxepin-2(3H)-ylideneacetyl-CoA
常用名:2-Oxepin-2(3H)-ylideneacetyl-CoA
别名:Oxepin-coenzyme A
IUPAC:{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[2-(2,3-dihydrooxepin-2-ylidene)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
IUPAC:{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[2-(2,3-dihydrooxepin-2-ylidene)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
InChI key:InChIKey=ZQZCWPBSHHYCMM-CECATXLMSA-N

分子式:C29H42N7O18P3S
分子量:901.67
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C1CC=CC=CO1
SMILES:CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C1CC=CC=CO1

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