7-[3-(2-chloranylphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione

Systemtic Name: 7-[3-(2-chloranylphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione Openeye Name: 7-[3-(2-chlorophenoxy)-2-hydroxy-propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione CAS Name: 7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione IUPAC Name: 7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione Traditional Name: 8-(amylamino)-7-[3-(2-chlorophenoxy)-2-hydroxy-propyl]-1,3-dimethyl-xanthine Formula: C21H28ClN5O4 MolecularWeight: 449.93112

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCNC1=NC2=C(N1CC(COC3=CC=CC=C3Cl)O)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCCCCNC1=NC2=C(N1CC(COC3=CC=CC=C3Cl)O)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C21H28ClN5O4/c1-4-5-8-11-23-20-24-18-17(19(29)26(3)21(30)25(18)2)27(20)12-14(28)13-31-16-10-7-6-9-15(16)22/h6-7,9-10,14,28H,4-5,8,11-13H2,1-3H3,(H,23,24)