8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(1H-perimidin-2-ylmethyl)purine-2,6-dione

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(1H-perimidin-2-ylmethyl)purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-(1H-perimidin-2-ylmethyl)purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-methyl-1-(1H-perimidin-2-ylmethyl)purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(1H-perimidin-2-ylmethyl)purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-methyl-1-(1H-perimidin-2-ylmethyl)xanthine Formula: C27H28N8O2 MolecularWeight: 496.56362

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC6=C5C(=CC=C6)N4)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC6=C5C(=CC=C6)N4)C

InChI

InChI=1S/C27H28N8O2/c1-3-4-14-34-23-24(31-26(34)33-13-7-10-18(28)15-33)32(2)27(37)35(25(23)36)16-21-29-19-11-5-8-17-9-6-12-20(30-21)22(17)19/h5-6,8-9,11-12,18H,7,10,13-16,28H2,1-2H3,(H,29,30)/t18-/m1/s1