8-[(3R)-3-azanylpiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]xanthine Formula: C28H30N8O2 MolecularWeight: 510.5902

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC2=CC=CC=C12)CN3C(=O)C4=C(N=C(N4CC5=CC=CC=C5)N6CCCC(C6)N)N(C3=O)C

Isomeric SMILES

CC1=NC(=NC2=CC=CC=C12)CN3C(=O)C4=C(N=C(N4CC5=CC=CC=C5)N6CCC[C@H](C6)N)N(C3=O)C

InChI

InChI=1S/C28H30N8O2/c1-18-21-12-6-7-13-22(21)31-23(30-18)17-36-26(37)24-25(33(2)28(36)38)32-27(34-14-8-11-20(29)16-34)35(24)15-19-9-4-3-5-10-19/h3-7,9-10,12-13,20H,8,11,14-17,29H2,1-2H3/t20-/m1/s1