1-(5-O-phospho-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate

Properties Image MNX_ID MNXM745226 reference chebi:137358 formula C22H23N6O16P2S global charge -3 mol weight 721.467 InChIKey BXFOCKPGPXKYAL-HISDBWNOSA-K InChI InChI=1S/C22H26N6O16P2S/c23-17-12-18(25-6-24-17)28(7-26-12)20-16(32)14(30)11(43-20)5-41-46(38,39)44-21(33)8-1-9(22(34)47)3-27(2-8)19-15(31)13(29)10(42-19)4-40-45(35,36)37/h1-3,6-7,10-11,13-16,19-20,29-32H,4-5H2,(H5-,23,24,25,34,35,36,37,38,39,47)/p-3/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 SMILES NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)C2=CC(C(=O)[S-])=C[N+]([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)=C2)[C@@H](O)[C@H]1O MNX internals InChI (mnx) InChI=1/C22H26N6O16P2S/c23-17-12-18(25-6-24-17)28(7-26-12)20-16(32)14(30)11(43-20)5-41-46(38,39)44-21(33)8-1-9(22(34)47)3-27(2-8)19-15(31)13(29)10(42-19)4-40-45(35,36)37/h1-3,6-7,10-11,13-16,19-20,29-32H,4-5H2,(H5-,23,24,25,34,35,36,37,38,39,47)/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 SMILES (mnx) [CH:1]1=[C:8]([C:21](=[O:33])[O:44][P:46]([OH:38])(=[O:39])[O:41][CH2:5][C@@H:11]2[C@@H:14]([OH:30])[C@@H:16]([OH:32])[C@H:20]([N:28]3[CH:7]=[N:26][C:12]4=[C:17]([NH2:23])[N:24]=[CH:6][N:25]=[C:18]43)[O:43]2)[CH:2]=[N+:27]([C@H:19]2[C@H:15]([OH:31])[C@H:13]([OH:29])[C@@H:10]([CH2:4][O:40][P:45](=[O:35])([OH:36])[OH:37])[O:42]2)[CH:3]=[C:9]1[C:22](=[O:34])[S-:47]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 5 in models (compartimentalized) 0