8-[(3R)-3-azanylpiperidin-1-yl]-1-[2-(1,3-benzodioxol-4-yl)-2-oxidanylidene-ethyl]-7-but-2-ynyl-3-methyl-purine-2,6-dione

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-1-[2-(1,3-benzodioxol-4-yl)-2-oxidanylidene-ethyl]-7-but-2-ynyl-3-methyl-purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-1-[2-(1,3-benzodioxol-4-yl)-2-oxo-ethyl]-7-but-2-ynyl-3-methyl-purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-1-[2-(1,3-benzodioxol-4-yl)-2-oxoethyl]-7-but-2-ynyl-3-methylpurine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-1-[2-(1,3-benzodioxol-4-yl)-2-oxoethyl]-7-but-2-ynyl-3-methylpurine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-1-[2-(1,3-benzodioxol-4-yl)-2-keto-ethyl]-7-but-2-ynyl-3-methyl-xanthine Formula: C24H26N6O5 MolecularWeight: 478.50044

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC(=O)C4=C5C(=CC=C4)OCO5)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC(=O)C4=C5C(=CC=C4)OCO5)C

InChI

InChI=1S/C24H26N6O5/c1-3-4-11-29-19-21(26-23(29)28-10-6-7-15(25)12-28)27(2)24(33)30(22(19)32)13-17(31)16-8-5-9-18-20(16)35-14-34-18/h5,8-9,15H,6-7,10-14,25H2,1-2H3/t15-/m1/s1