Ketcher 06232213192D 1   1.00000     0.00000     0

 23 25  0     1  0            999 V2000
   11.0700   -7.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0700   -8.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2040   -8.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2039   -9.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0700  -10.4296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360   -9.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360   -8.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8870   -8.6207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4749   -9.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8870  -10.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1961  -11.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6082  -11.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1959  -12.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1470  -12.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9561  -13.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1471  -11.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9561  -10.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8869  -13.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0209  -15.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0209  -14.2590    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0209  -13.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1549  -13.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8869  -13.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  2  7  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  6 10  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 11 10  1  1     0  0
 11 12  1  0     0  0
 11 16  1  0     0  0
 12 13  1  0     0  0
 13 23  1  1     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 14 16  1  0     0  0
 16 17  1  6     0  0
 18 20  1  0     0  0
 20 19  2  0     0  0
 20 22  1  0     0  0
 20 21  1  0     0  0
 23 18  1  0     0  0
M  END
> <ID>
CHEBI:28722

> <NAME>
3'-dehydro-AMP

> <DEFINITION>
A secondary α-hydroxy ketone that is adenosine 5'-monophosphate in which the hydroxy group at position 3' is replaced by an oxo group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1349; CHEBI:19852

> <SYNONYM>
3'-keto-3'-deoxy-AMP

> <IUPAC_NAME>
9-(5-O-phosphono-beta-D-erythro-pentofuranosyl-3-ulose)-9H-purin-6-amine

> <FORMULA>
C10H12N5O7P

> <MASS>
345.208

> <MONOISOTOPIC_MASS>
345.04743

> <CHARGE>
0

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)C(=O)[C@H]1O

> <INCHI>
InChI=1S/C10H12N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,7,10,17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,7-,10-/m1/s1

> <INCHIKEY>
VTZWDWJFPLLWGN-XMRAEQSQSA-N

> <KEGG_COMPOUND_ACCESSION>
C07025

$$$$