7-ethyl-8-[4-[(2R)-2-(5-methoxy-1,2-dimethyl-indol-3-yl)-2-oxidanyl-ethyl]piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione

Systemtic Name: 7-ethyl-8-[4-[(2R)-2-(5-methoxy-1,2-dimethyl-indol-3-yl)-2-oxidanyl-ethyl]piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione Openeye Name: 7-ethyl-8-[4-[(2R)-2-hydroxy-2-(5-methoxy-1,2-dimethyl-indol-3-yl)ethyl]piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione CAS Name: 7-ethyl-8-[4-[(2R)-2-hydroxy-2-(5-methoxy-1,2-dimethyl-3-indolyl)ethyl]-1-piperazin-4-iumyl]-3-methylpurine-2,6-dione IUPAC Name: 7-ethyl-8-[4-[(2R)-2-hydroxy-2-(5-methoxy-1,2-dimethylindol-3-yl)ethyl]piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione Traditional Name: 7-ethyl-8-[4-[(2R)-2-hydroxy-2-(5-methoxy-1,2-dimethyl-indol-3-yl)ethyl]piperazin-4-ium-1-yl]-3-methyl-xanthine Formula: C25H34N7O4+ MolecularWeight: 496.58196

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1N3CC[NH+](CC3)CC(C4=C(N(C5=C4C=C(C=C5)OC)C)C)O)N(C(=O)NC2=O)C

Isomeric SMILES

CCN1C2=C(N=C1N3CC[NH+](CC3)C[C@@H](C4=C(N(C5=C4C=C(C=C5)OC)C)C)O)N(C(=O)NC2=O)C

InChI

InChI=1S/C25H33N7O4/c1-6-32-21-22(29(4)25(35)27-23(21)34)26-24(32)31-11-9-30(10-12-31)14-19(33)20-15(2)28(3)18-8-7-16(36-5)13-17(18)20/h7-8,13,19,33H,6,9-12,14H2,1-5H3,(H,27,34,35)/p+1/t19-/m0/s1