1,3-dimethyl-7-[(2S)-3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-(prop-2-enylamino)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(2S)-3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-(prop-2-enylamino)purine-2,6-dione Openeye Name: 8-(allylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione Traditional Name: 8-(allylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-xanthine Formula: C20H25N5O4 MolecularWeight: 399.4436

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCC(CN2C3=C(N=C2NCC=C)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CC1=CC=CC=C1OC[C@H](CN2C3=C(N=C2NCC=C)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C20H25N5O4/c1-5-10-21-19-22-17-16(18(27)24(4)20(28)23(17)3)25(19)11-14(26)12-29-15-9-7-6-8-13(15)2/h5-9,14,26H,1,10-12H2,2-4H3,(H,21,22)/t14-/m0/s1