saxagliptin hydrate

Properties Image MNX_ID MNXM160997 reference chebi:71271 formula C18H27N3O3 global charge 0 mol weight 333.432 InChIKey AFNTWHMDBNQQPX-NHKADLRUSA-N InChI InChI=1S/C18H25N3O2.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H2/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1 SMILES N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2.O MNX internals InChI (mnx) InChI=1/C18H25N3O2.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H2/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1 SMILES (mnx) [CH2:1]1[CH:10]2[CH2:4][C:17]3([C@@H:15]([C:16]([N:21]4[C@H:13]([C:8]#[N:19])[CH2:2][C@@H:12]5[CH2:3][C@@H:14]54)=[O:22])[NH2:20])[CH2:5][CH:11]1[CH2:7][C:18]([OH:23])([CH2:6]2)[CH2:9]3.[OH2:24]

Parent-child relations graph

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