6022
  -OEChem-02210610172D

 42 44  0     1  0  0  0  0  0999 V2000
    2.0000   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423    1.5075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    1.8182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4025    1.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9889    0.2002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -3.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063    3.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    2.4500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.2720    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.4631   -0.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6131    2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428    3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.8960    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 28  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  7  3  1  1  0  0  0
  3 24  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  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  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  6  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  6  0  0  0
  9 34  1  0  0  0  0
 10 15  1  1  0  0  0
 10 23  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 26  1  0  0  0  0
 18 40  1  0  0  0  0
 19 26  1  0  0  0  0
 19 41  1  0  0  0  0
 20 27  1  0  0  0  0
 20 42  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6022

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQO8c8AAAAAAAAAAAAAAAABAYgEAACwAAAAAAAABWAAAHgAA+CAIEADhHAgA8AUGlxAXTL9hBkGggICAZKAQES0oIFABWIMQVEDIQAIPCEQeANMCAAow8CAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21H,11H2

> <PUBCHEM_CACTVS_XLOGP>
-2.253

> <PUBCHEM_OPENEYE_MF>
C10H15N5O10P2

> <PUBCHEM_OPENEYE_MW>
427.201

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
232.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
148877

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000058640

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-26-00-03629 (Beilstein Handbook Reference)
5'-Adenylphosphoric acid
5'-Adp
58-64-0
84412-16-8
ADENOSINE, 5'-(TRIHYDROGEN PYROPHOSPHATE)
ADP
ADP (nucleotide)
Adenosindiphosphorsaeure
Adenosine 5'-(trihydrogen diphosphate)
Adenosine 5'-diphosphate
Adenosine 5'-diphosphoric acid
Adenosine 5'-pyrophosphate
Adenosine 5'-pyrophosphoric acid
Adenosine diphosphate
Adenosine diphosphoric acid
Adenosine pyrophosphate
Adenosine-5'-diphosphat
Adenosine-5'-diphosphate
Ado-5'-P-P
BRN 0067722
EINECS 200-392-5

> <PUBCHEM_GENERIC_REGISTRY_NAME>
58-64-0
84412-16-8

> <PUBCHEM_XREF_EXT_ID>
000058640

> <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=000058640

> <PUBCHEM_CID_ASSOCIATIONS>
6022  1

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  13  8
10  15  5
2  14  8
2  15  8
7  3  5
4  14  8
4  5  8
4  6  8
5  12  8
6  13  8
6  15  8
8  16  6
9  17  6

$$$$