Marvin  09160811512D          

 22 25  0  0  1  0            999 V2000
   -0.7846    0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0396    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387    1.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    2.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387    3.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  4  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6 21  1  1  0  0  0
  4  7  1  6  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:27844

> <NAME>
2',3'-cyclic AMP

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40469; CHEBI:823; CHEBI:19212

> <SYNONYM>
adenosine cyclic 2',3'-(hydrogen phosphate); 2',3'-Cyclic AMP; (3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-ol 2-oxide

> <IUPAC_NAME>
adenosine 2',3'-(hydrogen phosphate)

> <FORMULA>
C10H12N5O6P

> <MASS>
329.20614

> <MONOISOTOPIC_MASS>
329.05252

> <CHARGE>
0

> <SMILES>
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12

> <INCHI>
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <INCHIKEY>
KMYWVDDIPVNLME-KQYNXXCUSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
55095

> <CAS_REGISTRY_NUMBER>
634-01-5

> <CHEMIDPLUS>
634-01-5

> <KEGG_COMPOUND_ACCESSION>
C02353

> <PDBECHEM_ACCESSION>
ACK

$$$$