4-[[(3aS,7aR)-4-oxidanylidene-1-phenyl-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-7-ium-6-yl]methylcarbamoylamino]butanoate

Systemtic Name: 4-[[(3aS,7aR)-4-oxidanylidene-1-phenyl-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-7-ium-6-yl]methylcarbamoylamino]butanoate Openeye Name: 4-[[(3aS,7aR)-4-oxo-1-phenyl-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-7-ium-6-yl]methylcarbamoylamino]butanoate CAS Name: 4-[[[[(3aS,7aR)-4-oxo-1-phenyl-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-7-ium-6-yl]methylamino]-oxomethyl]amino]butanoate IUPAC Name: 4-[[(3aS,7aR)-4-oxo-1-phenyl-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-7-ium-6-yl]methylcarbamoylamino]butanoate Traditional Name: 4-[[(3aS,7aR)-4-keto-1-phenyl-5,7a-dihydro-3aH-pyrazolo[3,4-d]pyrimidin-7-ium-6-yl]methylcarbamoylamino]butyrate Formula: C17H20N6O4 MolecularWeight: 372.3785

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N2C3C(C=N2)C(=O)NC(=[NH+]3)CNC(=O)NCCCC(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)N2[C@@H]3[C@H](C=N2)C(=O)NC(=[NH+]3)CNC(=O)NCCCC(=O)[O-]

InChI

InChI=1S/C17H20N6O4/c24-14(25)7-4-8-18-17(27)19-10-13-21-15-12(16(26)22-13)9-20-23(15)11-5-2-1-3-6-11/h1-3,5-6,9,12,15H,4,7-8,10H2,(H,24,25)(H2,18,19,27)(H,21,22,26)/t12-,15+/m0/s1