3-methyl-7-[(1R)-1-phenylethyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione

Systemtic Name: 3-methyl-7-[(1R)-1-phenylethyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 3-methyl-7-[(1R)-1-phenylethyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 3-methyl-7-[(1R)-1-phenylethyl]-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[(1R)-1-phenylethyl]-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 3-methyl-7-[(1R)-1-phenylethyl]-8-piperazin-4-ium-1-yl-xanthine Formula: C18H23N6O2+ MolecularWeight: 355.41422

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)N2C3=C(N=C2N4CC[NH2+]CC4)N(C(=O)NC3=O)C

Isomeric SMILES

C[C@H](C1=CC=CC=C1)N2C3=C(N=C2N4CC[NH2+]CC4)N(C(=O)NC3=O)C

InChI

InChI=1S/C18H22N6O2/c1-12(13-6-4-3-5-7-13)24-14-15(22(2)18(26)21-16(14)25)20-17(24)23-10-8-19-9-11-23/h3-7,12,19H,8-11H2,1-2H3,(H,21,25,26)/p+1/t12-/m1/s1