[5-[(2-azanyl-3-phenyl-propanoyl)oxymethyl]-4-oxidanylidene-1H-pyrazolo[3,4-d]pyrimidin-5-ium-2-yl]methyl 2-azanyl-3-phenyl-propanoate

Systemtic Name: [5-[(2-azanyl-3-phenyl-propanoyl)oxymethyl]-4-oxidanylidene-1H-pyrazolo[3,4-d]pyrimidin-5-ium-2-yl]methyl 2-azanyl-3-phenyl-propanoate Openeye Name: [5-[(2-amino-3-phenyl-propanoyl)oxymethyl]-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5-ium-2-yl]methyl 2-amino-3-phenyl-propanoate CAS Name: 2-amino-3-phenylpropanoic acid [5-[(2-amino-1-oxo-3-phenylpropoxy)methyl]-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5-ium-2-yl]methyl ester IUPAC Name: [5-[(2-amino-3-phenylpropanoyl)oxymethyl]-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5-ium-2-yl]methyl 2-amino-3-phenylpropanoate Traditional Name: 2-amino-3-phenyl-propionic acid [4-keto-5-(phenylalanyloxymethyl)-1H-pyrazolo[3,4-d]pyrimidin-5-ium-2-yl]methyl ester Formula: C25H27N6O5+ MolecularWeight: 491.51908

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)OCN2C=C3C(=NC=[N+](C3=O)COC(=O)C(CC4=CC=CC=C4)N)N2)N

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)OCN2C=C3C(=NC=[N+](C3=O)COC(=O)C(CC4=CC=CC=C4)N)N2)N

InChI

InChI=1S/C25H26N6O5/c26-20(11-17-7-3-1-4-8-17)24(33)35-15-30-14-28-22-19(23(30)32)13-31(29-22)16-36-25(34)21(27)12-18-9-5-2-6-10-18/h1-10,13-14,20-21H,11-12,15-16,26-27H2/p+1