6076
  -OEChem-02210610382D

 34 37  0     1  0  0  0  0  0999 V2000
    8.6936    1.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555   -1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1060   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8503    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.2255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9883    0.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0421   -0.2255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5719   -0.7255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8008    0.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441    1.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    1.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017   -1.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -0.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989    1.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883   -1.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.2255    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.5657    2.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9629   -2.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -2.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -2.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1267   -2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008    0.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1267    0.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536   -1.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2623    0.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9287   -0.4810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849    1.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  1  0  0  0
  8 28  1  0  0  0  0
  9 21  1  0  0  0  0
  9 29  1  6  0  0  0
 10 15  1  6  0  0  0
 10 20  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6076

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQK4c8AAAAAAAAAAAAAAAABAYgEASCwAAAAAAAABWAAAHgAA+CAIEADhHAgA8AUGlxAXTL9hBkGggICAZKAQES0oIFABWIMQVEDIQAIPCEQeANMCAAow8CAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,6R,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-7-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,6R,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-7-ol

> <PUBCHEM_IUPAC_NAME>
(1R,6R,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-7-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,6R,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-7-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,6R,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-7-ol

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h17H,11H2

> <PUBCHEM_CACTVS_XLOGP>
-1.348

> <PUBCHEM_OPENEYE_MF>
C10H12N5O6P

> <PUBCHEM_OPENEYE_MW>
329.206

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O

> <PUBCHEM_CACTVS_TPSA>
154.84

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_SUBSTANCE_ID>
148964

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000060924

> <PUBCHEM_SUBSTANCE_SYNONYM>
11002-78-1
3',5'-AMP
37839-81-9
4-26-00-03618 (Beilstein Handbook Reference)
60-92-4
Adenosine 3',5'-cyclic monophosphate
Adenosine 3',5'-cyclophosphate
Adenosine 3',5'-monophosphate
Adenosine 3',5'-phosphate
Adenosine 3',5'-phosphate monohydrate
Adenosine cyclic 3',5'-monophosphate
Adenosine cyclic 3',5'-phosphate
Adenosine cyclic monophosphate
Adenosine, cyclic 3',5'-(hydrogen phosphate)
BRN 0052645
CCRIS 4291
CYCLIC-3',5'-(HYDROGEN PHOSPHATE)ADENOSINE
EINECS 200-492-9
NSC 94017
cAMP
cyclic 3',5'-AMP
cyclic 3',5'-Adenylic acid
cyclic AMP
cyclic Adenosine 3',5'-monophosphate
cyclic Adenosine 3',5'-phosphate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
11002-78-1
37839-81-9
60-92-4

> <PUBCHEM_XREF_EXT_ID>
000060924

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000060924

> <PUBCHEM_CID_ASSOCIATIONS>
6076  1

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  13  8
10  15  6
2  14  8
2  15  8
4  14  8
4  5  8
4  6  8
5  12  8
6  13  8
6  15  8
7  27  5
8  16  5
9  29  6

$$$$