1-[6-[[3,4-bis(oxidanyl)phenyl]methyl-methyl-amino]purin-9-yl]propan-2-yloxymethylphosphonic acid

Systemtic Name: 1-[6-[[3,4-bis(oxidanyl)phenyl]methyl-methyl-amino]purin-9-yl]propan-2-yloxymethylphosphonic acid Openeye Name: [2-[6-[(3,4-dihydroxyphenyl)methyl-methyl-amino]purin-9-yl]-1-methyl-ethoxy]methylphosphonic acid CAS Name: 1-[6-[(3,4-dihydroxyphenyl)methyl-methylamino]-9-purinyl]propan-2-yloxymethylphosphonic acid IUPAC Name: 1-[6-[(3,4-dihydroxyphenyl)methyl-methylamino]purin-9-yl]propan-2-yloxymethylphosphonic acid Traditional Name: [1-methyl-2-[6-[methyl(protocatechuyl)amino]purin-9-yl]ethoxy]methylphosphonic acid Formula: C17H22N5O6P MolecularWeight: 423.360241

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C=NC2=C1N=CN=C2N(C)CC3=CC(=C(C=C3)O)O)OCP(=O)(O)O

Isomeric SMILES

CC(CN1C=NC2=C1N=CN=C2N(C)CC3=CC(=C(C=C3)O)O)OCP(=O)(O)O

InChI

InChI=1S/C17H22N5O6P/c1-11(28-10-29(25,26)27)6-22-9-20-15-16(18-8-19-17(15)22)21(2)7-12-3-4-13(23)14(24)5-12/h3-5,8-9,11,23-24H,6-7,10H2,1-2H3,(H2,25,26,27)