3-(1,3-benzodioxol-5-yl)-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 3-(1,3-benzodioxol-5-yl)-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione CAS Name: 3-(1,3-benzodioxol-5-yl)-7-but-2-ynyl-1-methyl-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 3-(1,3-benzodioxol-5-yl)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 3-(1,3-benzodioxol-5-yl)-7-but-2-ynyl-1-methyl-8-piperazino-xanthine Formula: C21H22N6O4 MolecularWeight: 422.43718

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H22N6O4/c1-3-4-9-26-17-18(23-20(26)25-10-7-22-8-11-25)27(21(29)24(2)19(17)28)14-5-6-15-16(12-14)31-13-30-15/h5-6,12,22H,7-11,13H2,1-2H3