3,7-dibutyl-8-[4-(1,2,4-triazol-1-yl)phenyl]purine-2,6-dione

Systemtic Name: 3,7-dibutyl-8-[4-(1,2,4-triazol-1-yl)phenyl]purine-2,6-dione Openeye Name: 3,7-dibutyl-8-[4-(1,2,4-triazol-1-yl)phenyl]purine-2,6-dione CAS Name: 3,7-dibutyl-8-[4-(1,2,4-triazol-1-yl)phenyl]purine-2,6-dione IUPAC Name: 3,7-dibutyl-8-[4-(1,2,4-triazol-1-yl)phenyl]purine-2,6-dione Traditional Name: 3,7-dibutyl-8-[4-(1,2,4-triazol-1-yl)phenyl]xanthine Formula: C21H25N7O2 MolecularWeight: 407.4689

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1C3=CC=C(C=C3)N4C=NC=N4)N(C(=O)NC2=O)CCCC

Isomeric SMILES

CCCCN1C2=C(N=C1C3=CC=C(C=C3)N4C=NC=N4)N(C(=O)NC2=O)CCCC

InChI

InChI=1S/C21H25N7O2/c1-3-5-11-26-17-19(27(12-6-4-2)21(30)25-20(17)29)24-18(26)15-7-9-16(10-8-15)28-14-22-13-23-28/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,25,29,30)