Ketcher 02261613472D 1   1.00000     0.00000     0

 22 25  0     1  0            999 V2000
    8.4110   -2.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -3.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1432   -2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1432   -3.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771   -2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771   -4.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4032   -5.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8154   -6.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4032   -6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3543   -6.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3543   -5.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1633   -4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0974   -7.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1953   -7.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9384   -8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8677   -8.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8895   -8.1541    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.1986   -9.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0942   -4.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6820   -3.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0942   -2.6287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771   -1.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  3 21  1  0     0  0
  3  4  1  0     0  0
  4 19  1  0     0  0
  5  1  1  0     0  0
  3  5  2  0     0  0
 22  5  1  0     0  0
  6  2  1  0     0  0
  4  6  2  0     0  0
  7 19  1  1     0  0
  8  7  1  0     0  0
  7 11  1  0     0  0
  9  8  1  0     0  0
  9 14  1  1     0  0
  9 10  1  0     0  0
 10 13  1  6     0  0
 10 11  1  0     0  0
 11 12  1  6     0  0
 13 17  1  0     0  0
 15 14  1  0     0  0
 17 15  1  0     0  0
 17 16  2  0     0  0
 17 18  1  0     0  0
 20 19  2  0     0  0
 21 20  1  0     0  0
M  END
> <ID>
CHEBI:131188

> <NAME>
formycin 3',5'-cyclic phosphate

> <DEFINITION>
A nucleoside 3',5'-cyclic phosphate derived from formycin A.

> <STAR>
3

> <SYNONYM>
formycin cyclic 3',5'-phosphate; formycin cyclic 3',5'-monophosphate; formycin A 3',5'-cyclic phosphate

> <IUPAC_NAME>
(4aR,6S,7S,7aS)-6-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

> <FORMULA>
C10H12N5O6P

> <MASS>
329.206

> <MONOISOTOPIC_MASS>
329.05252

> <CHARGE>
0

> <SMILES>
N1=CN=C2C(NN=C2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)=C1N

> <INCHI>
InChI=1S/C10H12N5O6P/c11-10-6-4(12-2-13-10)5(14-15-6)9-7(16)8-3(20-9)1-19-22(17,18)21-8/h2-3,7-9,16H,1H2,(H,14,15)(H,17,18)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1

> <INCHIKEY>
IFHPFJUCYLXWOT-KSYZLYKTSA-N

> <CAS_REGISTRY_NUMBER>
54532-48-8

> <REAXYS_REGISTRY_NUMBER>
1041600

> <CHEMIDPLUS>
54532-48-8

$$$$