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CAS 77450-67-0

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5'-O-[(phosphonooxy)phosphinato]-2',3'-O-(2,4,6-trinitrocyclohexa-2,4-diene-1,1-diyl)adenosine

Description:
The chemical substance known as "5'-O-[(phosphonooxy)phosphinato]-2',3'-O-(2,4,6-trinitrocyclohexa-2,4-diene-1,1-diyl)adenosine," with the CAS number 77450-67-0, is a complex nucleotide derivative. This compound features an adenosine backbone, which is a nucleoside composed of adenine and ribose, modified with a phosphonooxy group and a phosphinato moiety. The presence of the 2,4,6-trinitrocyclohexa-2,4-diene group introduces significant reactivity and potential explosive characteristics, as nitro groups are known for their energetic properties. The structural modifications suggest that this compound may exhibit unique biochemical properties, potentially influencing its interaction with biological systems. Its synthesis and stability are likely influenced by the presence of the phosphonate and nitro groups, which can affect solubility and reactivity. Overall, this compound represents a specialized class of nucleotides with potential applications in biochemical research or as a model for studying nucleotide interactions in various biological processes.
Formula:C16H15N8O16P2
InChI:InChI=1/C16H16N8O16P2/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(37-15)3-36-42(34,35)40-41(31,32)33)38-16(39-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7-8,11-12,15H,3H2,(H,34,35)(H2,17,18,19)(H2,31,32,33)/p-1/t7-,8?,11-,12-,15-,16?/m1/s1
SMILES:C1=C(C=C(C2(C1N(=O)=O)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)([O-])O)O[C@H]([C@@H]1O2)n1cnc2c(N)ncnc12)N(=O)=O)N(=O)=O
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