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

Systemtic Name: 1-[2-azanyl-6-[[3,4-bis(oxidanyl)phenyl]methylamino]purin-9-yl]propan-2-yloxymethylphosphonic acid Openeye Name: [2-[2-amino-6-[(3,4-dihydroxyphenyl)methylamino]purin-9-yl]-1-methyl-ethoxy]methylphosphonic acid CAS Name: 1-[2-amino-6-[(3,4-dihydroxyphenyl)methylamino]-9-purinyl]propan-2-yloxymethylphosphonic acid IUPAC Name: 1-[2-amino-6-[(3,4-dihydroxyphenyl)methylamino]purin-9-yl]propan-2-yloxymethylphosphonic acid Traditional Name: [2-[2-amino-6-(protocatechuylamino)purin-9-yl]-1-methyl-ethoxy]methylphosphonic acid Formula: C16H21N6O6P MolecularWeight: 424.348301

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C=NC2=C1N=C(N=C2NCC3=CC(=C(C=C3)O)O)N)OCP(=O)(O)O

Isomeric SMILES

CC(CN1C=NC2=C1N=C(N=C2NCC3=CC(=C(C=C3)O)O)N)OCP(=O)(O)O

InChI

InChI=1S/C16H21N6O6P/c1-9(28-8-29(25,26)27)6-22-7-19-13-14(20-16(17)21-15(13)22)18-5-10-2-3-11(23)12(24)4-10/h2-4,7,9,23-24H,5-6,8H2,1H3,(H2,25,26,27)(H3,17,18,20,21)