8-[(3-aminophenyl)methyl]-7-[2-(2-oxidanylbutylamino)ethyl]-1-pentyl-3-phenethyl-purine-2,6-dione

Systemtic Name: 8-[(3-aminophenyl)methyl]-7-[2-(2-oxidanylbutylamino)ethyl]-1-pentyl-3-phenethyl-purine-2,6-dione Openeye Name: 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-phenethyl-purine-2,6-dione CAS Name: 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-phenethylpurine-2,6-dione IUPAC Name: 8-[(3-aminophenyl)methyl]-7-[2-(2-hydroxybutylamino)ethyl]-1-pentyl-3-phenethylpurine-2,6-dione Traditional Name: 8-(3-aminobenzyl)-1-amyl-7-[2-(2-hydroxybutylamino)ethyl]-3-phenethyl-xanthine Formula: C31H42N6O3 MolecularWeight: 546.70358

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=O)C2=C(N=C(N2CCNCC(CC)O)CC3=CC(=CC=C3)N)N(C1=O)CCC4=CC=CC=C4

Isomeric SMILES

CCCCCN1C(=O)C2=C(N=C(N2CCNCC(CC)O)CC3=CC(=CC=C3)N)N(C1=O)CCC4=CC=CC=C4

InChI

InChI=1S/C31H42N6O3/c1-3-5-9-17-37-30(39)28-29(36(31(37)40)18-15-23-11-7-6-8-12-23)34-27(21-24-13-10-14-25(32)20-24)35(28)19-16-33-22-26(38)4-2/h6-8,10-14,20,26,33,38H,3-5,9,15-19,21-22,32H2,1-2H3