4-[[1-[3-(6-aminopurin-9-yl)propyl]piperidin-4-yl]carbamoyl]benzoic acid

Systemtic Name: 4-[[1-[3-(6-aminopurin-9-yl)propyl]piperidin-4-yl]carbamoyl]benzoic acid Openeye Name: 4-[[1-[3-(6-aminopurin-9-yl)propyl]-4-piperidyl]carbamoyl]benzoic acid CAS Name: 4-[[[1-[3-(6-aminopurin-9-yl)propyl]-4-piperidinyl]amino]-oxomethyl]benzoic acid IUPAC Name: 4-[[1-[3-(6-aminopurin-9-yl)propyl]piperidin-4-yl]carbamoyl]benzoic acid Traditional Name: 4-[[1-(3-adenin-9-ylpropyl)-4-piperidyl]carbamoyl]benzoic acid Formula: C21H25N7O3 MolecularWeight: 423.4683

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1NC(=O)C2=CC=C(C=C2)C(=O)O)CCCN3C=NC4=C3N=CN=C4N

Isomeric SMILES

C1CN(CCC1NC(=O)C2=CC=C(C=C2)C(=O)O)CCCN3C=NC4=C3N=CN=C4N

InChI

InChI=1S/C21H25N7O3/c22-18-17-19(24-12-23-18)28(13-25-17)9-1-8-27-10-6-16(7-11-27)26-20(29)14-2-4-15(5-3-14)21(30)31/h2-5,12-13,16H,1,6-11H2,(H,26,29)(H,30,31)(H2,22,23,24)