(2R)-3-methyl-2-[[6-oxidanylidene-7-(phenylmethyl)-3H-purin-2-yl]azaniumyl]butanoate

Systemtic Name: (2R)-3-methyl-2-[[6-oxidanylidene-7-(phenylmethyl)-3H-purin-2-yl]azaniumyl]butanoate Openeye Name: (2R)-2-[(7-benzyl-6-oxo-3H-purin-2-yl)ammonio]-3-methyl-butanoate CAS Name: (2R)-3-methyl-2-[[6-oxo-7-(phenylmethyl)-3H-purin-2-yl]ammonio]butanoate IUPAC Name: (2R)-2-[(7-benzyl-6-oxo-3H-purin-2-yl)azaniumyl]-3-methylbutanoate Traditional Name: (2R)-2-[(7-benzyl-6-keto-3H-purin-2-yl)ammonio]-3-methyl-butyrate Formula: C17H19N5O3 MolecularWeight: 341.36446

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)[O-])[NH2+]C1=NC(=O)C2=C(N1)N=CN2CC3=CC=CC=C3

Isomeric SMILES

CC(C)[C@H](C(=O)[O-])[NH2+]C1=NC(=O)C2=C(N1)N=CN2CC3=CC=CC=C3

InChI

InChI=1S/C17H19N5O3/c1-10(2)12(16(24)25)19-17-20-14-13(15(23)21-17)22(9-18-14)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,24,25)(H2,19,20,21,23)/t12-/m1/s1