7-[(2R)-3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-8-(hexylamino)-3-methyl-purine-2,6-dione

Systemtic Name: 7-[(2R)-3-(4-chloranylphenoxy)-2-oxidanyl-propyl]-8-(hexylamino)-3-methyl-purine-2,6-dione Openeye Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-(hexylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(hexylamino)-3-methylpurine-2,6-dione IUPAC Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(hexylamino)-3-methylpurine-2,6-dione Traditional Name: 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxy-propyl]-8-(hexylamino)-3-methyl-xanthine Formula: C21H28ClN5O4 MolecularWeight: 449.93112

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCNC1=NC2=C(N1C[C@H](COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C21H28ClN5O4/c1-3-4-5-6-11-23-20-24-18-17(19(29)25-21(30)26(18)2)27(20)12-15(28)13-31-16-9-7-14(22)8-10-16/h7-10,15,28H,3-6,11-13H2,1-2H3,(H,23,24)(H,25,29,30)/t15-/m1/s1