3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione

Systemtic Name: 3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-[3-(4-morpholin-4-iumyl)propylamino]purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)xanthine Formula: C23H33N6O5+ MolecularWeight: 473.54532

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCCC[NH+]4CCOCC4)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NCCC[NH+]4CCOCC4)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C23H32N6O5/c1-16-5-3-6-18(13-16)34-15-17(30)14-29-19-20(27(2)23(32)26-21(19)31)25-22(29)24-7-4-8-28-9-11-33-12-10-28/h3,5-6,13,17,30H,4,7-12,14-15H2,1-2H3,(H,24,25)(H,26,31,32)/p+1/t17-/m0/s1