7-[(2S)-3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(propan-2-ylamino)purine-2,6-dione

Systemtic Name: 7-[(2S)-3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(propan-2-ylamino)purine-2,6-dione Openeye Name: 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-(isopropylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(propan-2-ylamino)purine-2,6-dione IUPAC Name: 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(propan-2-ylamino)purine-2,6-dione Traditional Name: 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-(isopropylamino)-3-methyl-xanthine Formula: C18H22ClN5O4 MolecularWeight: 407.85138

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

Isomeric SMILES

CC(C)NC1=NC2=C(N1C[C@@H](COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C18H22ClN5O4/c1-10(2)20-17-21-15-14(16(26)22-18(27)23(15)3)24(17)8-12(25)9-28-13-6-4-11(19)5-7-13/h4-7,10,12,25H,8-9H2,1-3H3,(H,20,21)(H,22,26,27)/t12-/m0/s1