8-[(3S)-3-azanylpiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-purine-2,6-dione

Systemtic Name: 8-[(3S)-3-azanylpiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-purine-2,6-dione Openeye Name: 8-[(3S)-3-amino-1-piperidyl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-purine-2,6-dione CAS Name: 8-[(3S)-3-amino-1-piperidinyl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione IUPAC Name: 8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione Traditional Name: 8-[(3S)-3-aminopiperidino]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-xanthine Formula: C24H30N6O3 MolecularWeight: 450.5334

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H30N6O3/c1-16(2)11-13-29-20-21(26-23(29)28-12-7-10-18(25)14-28)27(3)24(33)30(22(20)32)15-19(31)17-8-5-4-6-9-17/h4-6,8-9,11,18H,7,10,12-15,25H2,1-3H3/t18-/m0/s1