[2-[[8-butyl-2-[(phenylmethyl)amino]purin-9-yl]methyl]-6-phenyl-phenyl] hydrogen carbonate

Systemtic Name: [2-[[8-butyl-2-[(phenylmethyl)amino]purin-9-yl]methyl]-6-phenyl-phenyl] hydrogen carbonate Openeye Name: [2-[[2-(benzylamino)-8-butyl-purin-9-yl]methyl]-6-phenyl-phenyl] hydrogen carbonate CAS Name: carbonic acid [2-[[8-butyl-2-[(phenylmethyl)amino]-9-purinyl]methyl]-6-phenylphenyl] ester IUPAC Name: [2-[[2-(benzylamino)-8-butylpurin-9-yl]methyl]-6-phenylphenyl] hydrogen carbonate Traditional Name: carbonic acid [2-[[2-(benzylamino)-8-butyl-purin-9-yl]methyl]-6-phenyl-phenyl] ester Formula: C30H29N5O3 MolecularWeight: 507.58296

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=CN=C(N=C2N1CC3=CC=CC(=C3OC(=O)O)C4=CC=CC=C4)NCC5=CC=CC=C5

Isomeric SMILES

CCCCC1=NC2=CN=C(N=C2N1CC3=CC=CC(=C3OC(=O)O)C4=CC=CC=C4)NCC5=CC=CC=C5

InChI

InChI=1S/C30H29N5O3/c1-2-3-17-26-33-25-19-32-29(31-18-21-11-6-4-7-12-21)34-28(25)35(26)20-23-15-10-16-24(27(23)38-30(36)37)22-13-8-5-9-14-22/h4-16,19H,2-3,17-18,20H2,1H3,(H,36,37)(H,31,32,34)