7-ethyl-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

Systemtic Name: 7-ethyl-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Openeye Name: 7-ethyl-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione CAS Name: 7-ethyl-3-methyl-1-[2-(4-morpholin-4-iumyl)ethyl]-8-(3,4,5-trimethyl-1-pyrazolyl)purine-2,6-dione IUPAC Name: 7-ethyl-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Traditional Name: 7-ethyl-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)xanthine Formula: C20H30N7O3+ MolecularWeight: 416.4973

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1N3C(=C(C(=N3)C)C)C)N(C(=O)N(C2=O)CC[NH+]4CCOCC4)C

Isomeric SMILES

CCN1C2=C(N=C1N3C(=C(C(=N3)C)C)C)N(C(=O)N(C2=O)CC[NH+]4CCOCC4)C

InChI

InChI=1S/C20H29N7O3/c1-6-25-16-17(21-19(25)27-15(4)13(2)14(3)22-27)23(5)20(29)26(18(16)28)8-7-24-9-11-30-12-10-24/h6-12H2,1-5H3/p+1