8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-methyl-7-phenethyl-purine-2,6-dione

Systemtic Name: 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[[(2R,6R)-2,6-dimethyl-4-morpholin-4-iumyl]methyl]-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-methyl-7-phenethyl-xanthine Formula: C21H28N5O3+ MolecularWeight: 398.47872

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C[NH+](CC(O1)C)CC2=NC3=C(N2CCC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

C[C@@H]1C[NH+](C[C@H](O1)C)CC2=NC3=C(N2CCC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H27N5O3/c1-14-11-25(12-15(2)29-14)13-17-22-19-18(20(27)23-21(28)24(19)3)26(17)10-9-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,23,27,28)/p+1/t14-,15-/m1/s1