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

Systemtic Name: 3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)-7-[(2S)-2-oxidanyl-2-phenyl-ethyl]purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-[3-(4-morpholin-4-iumyl)propylamino]purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)xanthine Formula: C21H29N6O4+ MolecularWeight: 429.49276

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCC[NH+]3CCOCC3)CC(C4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCC[NH+]3CCOCC3)C[C@H](C4=CC=CC=C4)O

InChI

InChI=1S/C21H28N6O4/c1-25-18-17(19(29)24-21(25)30)27(14-16(28)15-6-3-2-4-7-15)20(23-18)22-8-5-9-26-10-12-31-13-11-26/h2-4,6-7,16,28H,5,8-14H2,1H3,(H,22,23)(H,24,29,30)/p+1/t16-/m1/s1