2-甲基丁酰辅酶A
2-Methylbutyryl CoA · CAS 6712-02-3
- 中文名
- 2-甲基丁酰辅酶A
- 中文别名
- 暂无
- 英文名
- 2-Methylbutyryl CoA
- CAS
- 6712-02-3
- CID
- 11966141
- IUPAC 名称
- 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] 2-methylbutanethioate
名称与编号
- 中文名
- 2-甲基丁酰辅酶A
- 中文别名
- 暂无
- 英文名
- 2-Methylbutyryl CoA
- CAS
- 6712-02-3
- CID
- 11966141
- IUPAC 名称
- 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] 2-methylbutanethioate
分子属性
- 分子式
- C26H44N7O17P3S
- 分子量
- 851.7 g/mol
- 精确质量
- 851.17272513 Da
- 单同位素质量
- 851.17272513 Da
- XLogP
- -4.2
- 极性表面积
- 389 Ų
- 氢键供体
- 9
- 氢键受体
- 22
- 可旋转键
- 22
- 重原子数
- 54
- 净电荷
- 0
- 结构复杂度
- 1450
结构标识
- InChIKey
- LYNVNYDEQMMNMZ-XGXNYEOVSA-N
- SMILES
- CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](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
- InChI
- InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14?,15-,18-,19-,20+,24-/m1/s1