[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3-(1-methyl-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl)propanoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3-(1-methyl-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl)propanoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 3-(1-methyl-4-oxo-pyrazolo[3,4-d]pyrimidin-5-yl)propanoate CAS Name: 3-(1-methyl-4-oxo-5-pyrazolo[3,4-d]pyrimidinyl)propanoic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)propanoate Traditional Name: 3-(4-keto-1-methyl-pyrazolo[3,4-d]pyrimidin-5-yl)propionic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C21H27N5O4 MolecularWeight: 413.47018

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=N1)C(=O)N(C=N2)CCC(=O)OCC(=O)NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CN1C2=C(C=N1)C(=O)N(C=N2)CCC(=O)OCC(=O)NC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C21H27N5O4/c1-25-19-16(10-23-25)20(29)26(12-22-19)3-2-18(28)30-11-17(27)24-21-7-13-4-14(8-21)6-15(5-13)9-21/h10,12-15H,2-9,11H2,1H3,(H,24,27)