7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2-pyrrol-1-ylethyl)purine-2,6-dione

Systemtic Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2-pyrrol-1-ylethyl)purine-2,6-dione Openeye Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2-pyrrol-1-ylethyl)purine-2,6-dione CAS Name: 7-but-2-ynyl-1-methyl-8-(1-piperazinyl)-3-[2-(1-pyrrolyl)ethyl]purine-2,6-dione IUPAC Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(2-pyrrol-1-ylethyl)purine-2,6-dione Traditional Name: 7-but-2-ynyl-1-methyl-8-piperazino-3-(2-pyrrol-1-ylethyl)xanthine Formula: C20H25N7O2 MolecularWeight: 395.4582

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)CCN4C=CC=C4

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)CCN4C=CC=C4

InChI

InChI=1S/C20H25N7O2/c1-3-4-11-26-16-17(22-19(26)25-12-7-21-8-13-25)27(20(29)23(2)18(16)28)15-14-24-9-5-6-10-24/h5-6,9-10,21H,7-8,11-15H2,1-2H3