MC4

2-METHYLACETOACETYL COA

Created: 2011-05-16
Last modified:  2011-06-04

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Chemical Details

Formal Charge-1
Atom Count96
Chiral Atom Count5
Bond Count98
Aromatic Bond Count10
2D diagram of MC4
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Chemical Component Summary

Name2-METHYLACETOACETYL COA
Systematic Name (OpenEye OEToolkits)(Z)-1-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxo-but-1-en-1-olate
FormulaC26 H41 N7 O18 P3 S
Molecular Weight864.626
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.352CC(=O)C(C)=C([O-])SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
SMILESOpenEye OEToolkits1.6.1CC(=C([O-])SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)C
Canonical SMILESCACTVS3.352 CC(=O)/C(C)=C(/[O-])SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
Canonical SMILESOpenEye OEToolkits1.6.1 C/C(=C(\[O-])/SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)/C(=O)C
InChIInChI1.03 InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,15,18-20,24,36-37,39H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-1/b25-13-/t15-,18-,19-,20+,24-/m1/s1
InChIKeyInChI1.03 HJBMSIYWKRMJGR-LURNCBTNSA-M