[1-[[2-azanyl-6-(3-methylphenyl)sulfanyl-purin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid

Systemtic Name: [1-[[2-azanyl-6-(3-methylphenyl)sulfanyl-purin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid Openeye Name: [1-[[2-amino-6-(m-tolylsulfanyl)purin-9-yl]methyl]cyclopropoxy]methylphosphonic acid CAS Name: [1-[[2-amino-6-[(3-methylphenyl)thio]-9-purinyl]methyl]cyclopropyl]oxymethylphosphonic acid IUPAC Name: [1-[[2-amino-6-(3-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethylphosphonic acid Traditional Name: [1-[[2-amino-6-(m-tolylthio)purin-9-yl]methyl]cyclopropoxy]methylphosphonic acid Formula: C17H20N5O4PS MolecularWeight: 421.410561

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)SC2=NC(=NC3=C2N=CN3CC4(CC4)OCP(=O)(O)O)N

Isomeric SMILES

CC1=CC(=CC=C1)SC2=NC(=NC3=C2N=CN3CC4(CC4)OCP(=O)(O)O)N

InChI

InChI=1S/C17H20N5O4PS/c1-11-3-2-4-12(7-11)28-15-13-14(20-16(18)21-15)22(9-19-13)8-17(5-6-17)26-10-27(23,24)25/h2-4,7,9H,5-6,8,10H2,1H3,(H2,18,20,21)(H2,23,24,25)