8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione; ethanesulfonic acid

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione; ethanesulfonic acid Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione; ethanesulfonic acid CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]purine-2,6-dione; ethanesulfonic acid IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione; ethanesulfonic acid Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]xanthine; esylic acid Formula: C27H34N8O5S MolecularWeight: 582.67446

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H28N8O2.C2H6O3S/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20;1-2-6(3,4)5/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3;2H2,1H3,(H,3,4,5)/t17-;/m1./s1