[(2S)-1-oxidanylidene-1-(7H-purin-6-ylamino)propan-2-yl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

Systemtic Name: [(2S)-1-oxidanylidene-1-(7H-purin-6-ylamino)propan-2-yl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate Openeye Name: [(1S)-1-methyl-2-oxo-2-(7H-purin-6-ylamino)ethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate CAS Name: 3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] ester IUPAC Name: [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate Traditional Name: 3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid [(1S)-2-keto-1-methyl-2-(7H-purin-6-ylamino)ethyl] ester Formula: C18H14BrN7O3 MolecularWeight: 456.25286

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=NC=NC2=C1NC=N2)OC(=O)C3=CC(=NN3)C4=CC=C(C=C4)Br

Isomeric SMILES

C[C@@H](C(=O)NC1=NC=NC2=C1NC=N2)OC(=O)C3=CC(=NN3)C4=CC=C(C=C4)Br

InChI

InChI=1S/C18H14BrN7O3/c1-9(17(27)24-16-14-15(21-7-20-14)22-8-23-16)29-18(28)13-6-12(25-26-13)10-2-4-11(19)5-3-10/h2-9H,1H3,(H,25,26)(H2,20,21,22,23,24,27)/t9-/m0/s1