[2-(2,6-dimethylpurin-9-yl)-1-phosphono-ethyl]phosphonic acid

Systemtic Name: [2-(2,6-dimethylpurin-9-yl)-1-phosphono-ethyl]phosphonic acid Openeye Name: [2-(2,6-dimethylpurin-9-yl)-1-phosphono-ethyl]phosphonic acid CAS Name: [2-(2,6-dimethyl-9-purinyl)-1-phosphonoethyl]phosphonic acid IUPAC Name: [2-(2,6-dimethylpurin-9-yl)-1-phosphonoethyl]phosphonic acid Traditional Name: [2-(2,6-dimethylpurin-9-yl)-1-phosphono-ethyl]phosphonic acid Formula: C9H14N4O6P2 MolecularWeight: 336.178182

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=NC(=N1)C)N(C=N2)CC(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CC1=C2C(=NC(=N1)C)N(C=N2)CC(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C9H14N4O6P2/c1-5-8-9(12-6(2)11-5)13(4-10-8)3-7(20(14,15)16)21(17,18)19/h4,7H,3H2,1-2H3,(H2,14,15,16)(H2,17,18,19)