(Q27139276)

(9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphat (English)

retrieved

7 October 2016

chemical formula

C₂₇H₃₇N₇O₁₉P₃S⁵⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OCC1(C(C(C(N2C=NC3=C(N)N=CN=C32)(O1)[H])(O)[H])(OP([O-])([O-])=O)[H])[H])C(C(=NCCC(=NCCSC(C=CCCC(=O)[O-])=O)[O-])[O-])(O)[H]

1 reference

language of work or name

English

title

2,3-didehydroadipoyl-CoA(5-) (English)

retrieved

7 October 2016

isomeric SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@@]1([C@]([C@]([C@](N2C=NC3=C(N)N=CN=C32)(O1)[H])(O)[H])(OP([O-])([O-])=O)[H])[H])[C@](C(=NCCC(=NCCSC(C=CCCC(=O)[O-])=O)[O-])[O-])(O)[H]

1 reference

language of work or name

English

title

2,3-didehydroadipoyl-CoA(5-) (English)

retrieved

7 October 2016

Identifiers

InChI

InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/t15-,20-,21-,22+,26-/m1/s1

1 reference

language of work or name

English

title

2,3-didehydroadipoyl-CoA(5-) (English)

retrieved

7 October 2016

InChIKey

ZFXICKRXPZTFPB-BIEWRJSYSA-I

2 references

language of work or name

English

title

2,3-didehydroadipoyl-CoA(5-) (English)

retrieved

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

language of work or name

English

title

(9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphat (English)

7 October 2016

2 references

26 December 2021

matched by identifier from