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

Systemtic Name: 7-but-2-ynyl-1-phenethyl-8-piperazin-1-yl-3-(2-pyrrolidin-1-ylethyl)purine-2,6-dione Openeye Name: 7-but-2-ynyl-1-phenethyl-8-piperazin-1-yl-3-(2-pyrrolidin-1-ylethyl)purine-2,6-dione CAS Name: 7-but-2-ynyl-1-phenethyl-8-(1-piperazinyl)-3-[2-(1-pyrrolidinyl)ethyl]purine-2,6-dione IUPAC Name: 7-but-2-ynyl-1-phenethyl-8-piperazin-1-yl-3-(2-pyrrolidin-1-ylethyl)purine-2,6-dione Traditional Name: 7-but-2-ynyl-1-phenethyl-8-piperazino-3-(2-pyrrolidinoethyl)xanthine Formula: C27H35N7O2 MolecularWeight: 489.6125

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CCC4=CC=CC=C4)CCN5CCCC5

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CCC4=CC=CC=C4)CCN5CCCC5

InChI

InChI=1S/C27H35N7O2/c1-2-3-16-32-23-24(29-26(32)31-18-12-28-13-19-31)33(21-20-30-14-7-8-15-30)27(36)34(25(23)35)17-11-22-9-5-4-6-10-22/h4-6,9-10,28H,7-8,11-21H2,1H3