8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethyl-7-phenethyl-purine-2,6-dione

Systemtic Name: 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[[(2R,6R)-2,6-dimethyl-4-morpholin-4-iumyl]methyl]-1,3-dimethyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethyl-7-phenethyl-xanthine Formula: C22H30N5O3+ MolecularWeight: 412.5053

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29N5O3/c1-15-12-26(13-16(2)30-15)14-18-23-20-19(21(28)25(4)22(29)24(20)3)27(18)11-10-17-8-6-5-7-9-17/h5-9,15-16H,10-14H2,1-4H3/p+1/t15-,16-/m1/s1