[3-(3-cyano-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl)-1-phosphono-propyl]phosphonic acid

Systemtic Name: [3-(3-cyano-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl)-1-phosphono-propyl]phosphonic acid Openeye Name: [3-(3-cyano-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl)-1-phosphono-propyl]phosphonic acid CAS Name: [3-(3-cyano-2,5-dimethyl-7-pyrazolo[1,5-a]pyrimidinyl)-1-phosphonopropyl]phosphonic acid IUPAC Name: [3-(3-cyano-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-phosphonopropyl]phosphonic acid Traditional Name: [3-(3-cyano-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl)-1-phosphono-propyl]phosphonic acid Formula: C12H16N4O6P2 MolecularWeight: 374.226162

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(C(=NN2C(=C1)CCC(P(=O)(O)O)P(=O)(O)O)C)C#N

Isomeric SMILES

CC1=NC2=C(C(=NN2C(=C1)CCC(P(=O)(O)O)P(=O)(O)O)C)C#N

InChI

InChI=1S/C12H16N4O6P2/c1-7-5-9(3-4-11(23(17,18)19)24(20,21)22)16-12(14-7)10(6-13)8(2)15-16/h5,11H,3-4H2,1-2H3,(H2,17,18,19)(H2,20,21,22)