1,3-dimethyl-8-[methyl-(phenylmethyl)amino]-7-[(2R)-2-oxidanyl-3-prop-2-enoxy-propyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[methyl-(phenylmethyl)amino]-7-[(2R)-2-oxidanyl-3-prop-2-enoxy-propyl]purine-2,6-dione Openeye Name: 7-[(2R)-3-allyloxy-2-hydroxy-propyl]-8-[benzyl(methyl)amino]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethyl-8-[methyl-(phenylmethyl)amino]purine-2,6-dione IUPAC Name: 8-[benzyl(methyl)amino]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[(2R)-3-allyloxy-2-hydroxy-propyl]-8-[benzyl(methyl)amino]-1,3-dimethyl-xanthine Formula: C21H27N5O4 MolecularWeight: 413.47018

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N(C)CC3=CC=CC=C3)CC(COCC=C)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N(C)CC3=CC=CC=C3)C[C@H](COCC=C)O

InChI

InChI=1S/C21H27N5O4/c1-5-11-30-14-16(27)13-26-17-18(24(3)21(29)25(4)19(17)28)22-20(26)23(2)12-15-9-7-6-8-10-15/h5-10,16,27H,1,11-14H2,2-4H3/t16-/m1/s1