3-[4-(3-aminophenyl)butyl]-1-(3-fluoranylpropyl)-7-[1-(2-oxidanylbutylamino)ethyl]-8-(phenylmethyl)purine-2,6-dione

Systemtic Name: 3-[4-(3-aminophenyl)butyl]-1-(3-fluoranylpropyl)-7-[1-(2-oxidanylbutylamino)ethyl]-8-(phenylmethyl)purine-2,6-dione Openeye Name: 3-[4-(3-aminophenyl)butyl]-8-benzyl-1-(3-fluoropropyl)-7-[1-(2-hydroxybutylamino)ethyl]purine-2,6-dione CAS Name: 3-[4-(3-aminophenyl)butyl]-1-(3-fluoropropyl)-7-[1-(2-hydroxybutylamino)ethyl]-8-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-[4-(3-aminophenyl)butyl]-8-benzyl-1-(3-fluoropropyl)-7-[1-(2-hydroxybutylamino)ethyl]purine-2,6-dione Traditional Name: 3-[4-(3-aminophenyl)butyl]-8-benzyl-1-(3-fluoropropyl)-7-[1-(2-hydroxybutylamino)ethyl]xanthine Formula: C31H41FN6O3 MolecularWeight: 564.694043

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CNC(C)N1C(=NC2=C1C(=O)N(C(=O)N2CCCCC3=CC(=CC=C3)N)CCCF)CC4=CC=CC=C4)O

Isomeric SMILES

CCC(CNC(C)N1C(=NC2=C1C(=O)N(C(=O)N2CCCCC3=CC(=CC=C3)N)CCCF)CC4=CC=CC=C4)O

InChI

InChI=1S/C31H41FN6O3/c1-3-26(39)21-34-22(2)38-27(20-24-11-5-4-6-12-24)35-29-28(38)30(40)37(18-10-16-32)31(41)36(29)17-8-7-13-23-14-9-15-25(33)19-23/h4-6,9,11-12,14-15,19,22,26,34,39H,3,7-8,10,13,16-18,20-21,33H2,1-2H3