Ketcher 06141511582D 1   1.00000     0.00000     0

 24 26  0     1  0            999 V2000
   21.6419   -4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6019   -4.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8921   -5.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2222   -6.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2625   -5.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9724   -4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4572   -6.4465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6763   -5.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9872   -4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4547   -7.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5308   -6.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208   -8.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5990   -7.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5251   -8.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6738   -9.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5829   -6.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7294   -5.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8798   -6.4589    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.0250   -5.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8753   -7.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3519   -3.2738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1268   -5.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3135   -7.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7435   -7.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  5  7  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10  7  1  1     0  0
 10 11  1  0     0  0
 10 12  1  0     0  0
 12 13  1  0     0  0
 13 11  1  0     0  0
 12 14  1  6     0  0
 14 15  1  0     0  0
 13 16  1  1     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 18 20  2  0     0  0
  1 21  1  0     0  0
 18 22  1  0     0  0
 10 23  1  6     0  0
 13 24  1  6     0  0
M  CHG  2  19  -1  22  -1
M  END
> <ID>
CHEBI:85720

> <NAME>
oxetanocin A 4-phosphate(2-)

> <DEFINITION>
An organophosphate oxoanion resulting from the removal of both of the protons from the dihydrogen phosphate group of oxetanocin A 4-(dihydrogen phosphate).

> <STAR>
3

> <IUPAC_NAME>
[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl phosphate

> <FORMULA>
C10H12N5O6P

> <MASS>
329.20700

> <MONOISOTOPIC_MASS>
329.05362

> <CHARGE>
-2

> <SMILES>
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H]1CO

> <INCHI>
InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6-,10-/m1/s1

> <INCHIKEY>
YHDKOVKCJODYNM-OXOINMOOSA-L

> <PUBMED_CITATION>
22172915

$$$$