5′-Xanthylic acid, sodium salt (1:2)
C10H13N4O9P.2Na
25899-70-1 Copyright (C) 2025 ACS
 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612   10.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7470    7.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8914    8.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561    7.5602    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
   13.8206    7.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8801    6.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8319    9.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7116   10.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    7.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    7.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341    7.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.8736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    7.4815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0364    6.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    8.9462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2823    7.4815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8064    8.9462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9103    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
 22  3  1  6  0  0  0
  4  5  1  0  0  0  0
 23  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 24 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 20 12  1  1  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <cas.rn>
25899-70-1

> <ca.index.name>
5′-Xanthylic acid, sodium salt (1:2)

> <molecular.formula>
C10H13N4O9P.2Na

> <smiles.canonical>
[Na].O=C1NC(=O)C=2N=CN(C2N1)C3OC(COP(=O)(O)O)C(O)C3O

> <smiles.isomeric>
O=C1C2=C(N(C=N2)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)NC(=O)N1.[Na]

> <molecular.weight>
410.19

$$$$
