4-[[(2-chloranyl-7H-purin-6-yl)-methyl-amino]methyl]benzoate

Systemtic Name: 4-[[(2-chloranyl-7H-purin-6-yl)-methyl-amino]methyl]benzoate Openeye Name: 4-[[(2-chloro-7H-purin-6-yl)-methyl-amino]methyl]benzoate CAS Name: 4-[[(2-chloro-7H-purin-6-yl)-methylamino]methyl]benzoate IUPAC Name: 4-[[(2-chloro-7H-purin-6-yl)-methylamino]methyl]benzoate Traditional Name: 4-[[(2-chloro-7H-purin-6-yl)-methyl-amino]methyl]benzoate Formula: C14H11ClN5O2- MolecularWeight: 316.72244

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=C(C=C1)C(=O)[O-])C2=NC(=NC3=C2NC=N3)Cl

Isomeric SMILES

CN(CC1=CC=C(C=C1)C(=O)[O-])C2=NC(=NC3=C2NC=N3)Cl

InChI

InChI=1S/C14H12ClN5O2/c1-20(6-8-2-4-9(5-3-8)13(21)22)12-10-11(17-7-16-10)18-14(15)19-12/h2-5,7H,6H2,1H3,(H,21,22)(H,16,17,18,19)/p-1