Apadenoson (USAN)

Properties Image MNX_ID MNXM42296 reference keggD:D03212 formula C23H30N6O6 global charge 0 mol weight 486.529 InChIKey FLEVIENZILQUKB-COAQBSRPSA-N InChI InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12?,13-,16-,17+,18-,22+/m0/s1 SMILES CCNC(=O)[C@H]1O[C@@H](N2C=NC3=C2N=C(C#CCC2CCC(C(=O)OC)CC2)N=C3N)[C@H](O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12?,13?,16-,17+,18-,22+/m0/s1 SMILES (mnx) [CH3:1][CH2:3][N:25]=[C:21]([C@@H:18]1[C@@H:16]([OH:30])[C@@H:17]([OH:31])[C@H:22]([N:29]2[CH:11]=[N:26][C:15]3=[C:20]2[N:28]=[C:14]([C:6]#[C:4][CH2:5][CH:12]2[CH2:7][CH2:9][CH:13]([C:23](=[O:33])[O:34][CH3:2])[CH2:10][CH2:8]2)[N:27]=[C:19]3[NH2:24])[O:35]1)[OH:32]

Parent-child relations graph

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