7-[(3-bromanyl-4-oxidanyl-phenyl)methyl]-1-ethyl-3-(2-hydroxyethyl)-8-(oxan-4-ylamino)purine-2,6-dione

Systemtic Name: 7-[(3-bromanyl-4-oxidanyl-phenyl)methyl]-1-ethyl-3-(2-hydroxyethyl)-8-(oxan-4-ylamino)purine-2,6-dione Openeye Name: 7-[(3-bromo-4-hydroxy-phenyl)methyl]-1-ethyl-3-(2-hydroxyethyl)-8-(tetrahydropyran-4-ylamino)purine-2,6-dione CAS Name: 7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-hydroxyethyl)-8-(4-oxanylamino)purine-2,6-dione IUPAC Name: 7-[(3-bromo-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-hydroxyethyl)-8-(oxan-4-ylamino)purine-2,6-dione Traditional Name: 7-(3-bromo-4-hydroxy-benzyl)-1-ethyl-3-(2-hydroxyethyl)-8-(tetrahydropyran-4-ylamino)xanthine Formula: C21H26BrN5O5 MolecularWeight: 508.36564

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)C2=C(N=C(N2CC3=CC(=C(C=C3)O)Br)NC4CCOCC4)N(C1=O)CCO

Isomeric SMILES

CCN1C(=O)C2=C(N=C(N2CC3=CC(=C(C=C3)O)Br)NC4CCOCC4)N(C1=O)CCO

InChI

InChI=1S/C21H26BrN5O5/c1-2-25-19(30)17-18(26(7-8-28)21(25)31)24-20(23-14-5-9-32-10-6-14)27(17)12-13-3-4-16(29)15(22)11-13/h3-4,11,14,28-29H,2,5-10,12H2,1H3,(H,23,24)