dimethyl 2-[[6-azanyl-8-oxidanylidene-9-(phenylmethyl)-7H-purin-2-yl]methyl]propanedioate

Systemtic Name: dimethyl 2-[[6-azanyl-8-oxidanylidene-9-(phenylmethyl)-7H-purin-2-yl]methyl]propanedioate Openeye Name: dimethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methyl]propanedioate CAS Name: 2-[[6-amino-8-oxo-9-(phenylmethyl)-7H-purin-2-yl]methyl]propanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methyl]propanedioate Traditional Name: 2-[(6-amino-9-benzyl-8-keto-7H-purin-2-yl)methyl]malonic acid dimethyl ester Formula: C18H19N5O5 MolecularWeight: 385.37396

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

COC(=O)C(CC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C18H19N5O5/c1-27-16(24)11(17(25)28-2)8-12-20-14(19)13-15(21-12)23(18(26)22-13)9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,22,26)(H2,19,20,21)