regadenoson

Properties Image MNX_ID MNXM1112402 reference chebi:135613 formula C15H18N8O5 global charge 0 mol weight 390.36 InChIKey LZPZPHGJDAGEJZ-AKAIJSEGSA-N InChI InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1 SMILES CNC(=O)C1=CN(C2=NC(N)=C3N=CN([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)C3=N2)N=C1 MNX internals InChI (mnx) InChI=1/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1 SMILES (mnx) [CH3:1][N:17]=[C:13]([C:6]1=[CH:3][N:23]([C:15]2=[N:21][C:12]3=[C:8]([C:11]([NH2:16])=[N:20]2)[N:18]=[CH:5][N:22]3[C@H:14]2[C@H:10]([OH:26])[C@H:9]([OH:25])[C@@H:7]([CH2:4][OH:24])[O:28]2)[N:19]=[CH:2]1)[OH:27]

Parent-child relations graph

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