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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxidanylidene-1,3-benzoxazol-4-yl)-2-oxidanylidene-ethyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)-2-oxoethyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-cyclopropyl-1-[2-keto-2-(2-keto-3-methyl-1,3-benzoxazol-4-yl)ethyl]xanthine Formula: C27H29N7O5 MolecularWeight: 531.56306

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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)OC(=O)N5C)C6CC6

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC(=O)C4=C5C(=CC=C4)OC(=O)N5C)C6CC6

InChI

InChI=1S/C27H29N7O5/c1-3-4-13-32-22-23(29-25(32)31-12-6-7-16(28)14-31)34(17-10-11-17)26(37)33(24(22)36)15-19(35)18-8-5-9-20-21(18)30(2)27(38)39-20/h5,8-9,16-17H,6-7,10-15,28H2,1-2H3/t16-/m1/s1