T1G

(2S,3S)-3-HYDROXY-2-METHYLBUTANOYL-COA


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Chemical Component Summary

Name(2S,3S)-3-HYDROXY-2-METHYLBUTANOYL-COA
Identifiers[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-2,2-dimethyl-4-[[3-[2-[(2S,3S)-2-methyl-3-oxidanyl-butanoyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate
FormulaC26 H40 N7 O18 P3 S
Molecular Weight863.618
TypeNON-POLYMER
Isomeric SMILESC[C@@H]([C@H](C)O)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)n2cnc3c2ncnc3N)O)OP(=O)([O-])[O-])O
InChIInChI=1S/C26H44N7O18P3S/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/h11-15,18-20,24,34,36-37H,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-4/t13-,14-,15+,18+,19+,20-,24+/m0/s1
InChIKeyPEKYNTFSOBAABV-LQUDNSJZSA-J

Chemical Details

Formal Charge-4
Atom Count95
Chiral Atom Count7
Bond Count97
Aromatic Bond Count10

Related Resource References

Resource NameReference
PubChem 45266551
ChEBI CHEBI:57312