CIC

?

Summary

Name:CITRYL-THIOETHER-COENZYME *A
Formula:C27 H44 N7 O21 P3 S
Formal charge:0
Molecular weight:927.659 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S)-2-{(12R,16S,18R)-20-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-12,16,18-trihydroxy-13,13-dimethyl-16,18-dioxido-7,11-dioxo-15,17,19-trioxa-3-thia-6,10-diaza-16,18-diphosphaicos-1-yl}-2-hydroxybutanedioic acid (non-preferred name)
OpenEye OEToolkits1.5.0(2S)-2-[2-[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]ethyl]-2-hydroxy-butanedioic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(O)(CC(=O)O)CCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
SMILES_CANONICALCACTVS3.341CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSCC[C@@](O)(CC(O)=O)C(O)=O
SMILESCACTVS3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC[C](O)(CC(O)=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(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)[C@H](C(=O)NCCC(=O)NCCSCC[C@@](CC(=O)O)(C(=O)O)O)O
SMILESOpenEye OEToolkits1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCC(CC(=O)O)(C(=O)O)O)O
InChIInChI1.03InChI=1S/C27H44N7O21P3S/c1-26(2,20(39)23(40)30-5-3-15(35)29-6-8-59-7-4-27(43,25(41)42)9-16(36)37)11-52-58(49,50)55-57(47,48)51-10-14-19(54-56(44,45)46)18(38)24(53-14)34-13-33-17-21(28)31-12-32-22(17)34/h12-14,18-20,24,38-39,43H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,36,37)(H,41,42)(H,47,48)(H,49,50)(H2,28,31,32)(H2,44,45,46)/t14-,18-,19-,20+,24-,27-/m1/s1
InChIKeyInChI1.03VPFUWJMPUQBRCJ-QVYRMQCDSA-N