3-Methyl-1-hydroxybutyl-ThPP

Properties Image MNX_ID MNXM739428 reference chebi:80220 formula C17H29N4O8P2S global charge 1 mol weight 511.454 InChIKey OZAWOYZVNPQFFO-UHFFFAOYSA-O InChI InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1 SMILES CC1=NC(N)=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C=N1 MNX internals InChI (mnx) InChI=1/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/t14? SMILES (mnx) [CH3:1][CH:10]([CH3:2])[CH2:7][CH:14]([C:17]1=[N+:21]([CH2:9][C:13]2=[CH:8][N:19]=[C:12]([CH3:4])[NH:20][C:16]2=[NH:18])[C:11]([CH3:3])=[C:15]([CH2:5][CH2:6][O:28][P:31](=[O:26])([O-:27])[O:29][P:30](=[O:23])([OH:24])[OH:25])[S:32]1)[OH:22]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 5 in models (compartimentalized) 3