6083
  -OEChem-02210610212D

 37 39  0     1  0  0  0  0  0999 V2000
    2.0000   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423    1.8252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    2.1358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4025    1.3278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9889    0.5178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -3.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    3.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    2.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.5896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512    2.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    1.2136    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 24  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  7  3  1  1  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  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 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  6  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  6  0  0  0
  9 30  1  0  0  0  0
 10 15  1  1  0  0  0
 10 21  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6083

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQK4c8AAAAAAAAAAAAAAAABAYgEAACwAAAAAAAABWAAAHgAA+CAIEADhHAgA8AUGlxAXTL9hBkGggICAZKAQES0oIFABWIMQVEDIQAIPCEQeANMCAAow8CAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H14N5O7P/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/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2

> <PUBCHEM_CACTVS_XLOGP>
-1.453

> <PUBCHEM_OPENEYE_MF>
C10H14N5O7P

> <PUBCHEM_OPENEYE_MW>
347.221

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

> <PUBCHEM_CACTVS_TPSA>
186.07

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
148970

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000061198

> <PUBCHEM_SUBSTANCE_SYNONYM>
162756-82-3
4-26-00-03615 (Beilstein Handbook Reference)
47286-65-7
47287-97-8
5'-AMP
5'-Adenylic acid
53624-78-5
61-19-8
67583-85-1
A5MP
ADENOSINE 5'-PHOSPHATE
AMP
AMP (VAN)
AMP (nucleotide)
Adenosine 5'-(dihydrogen phosphate)
Adenosine 5'-monophosphate
Adenosine 5'-monophosphoric acid
Adenosine 5'-phosphoric acid
Adenosine monophosphate
Adenosine phosphate
Adenosine phosphate [USAN:BAN:INN]
Adenosine, mono(dihydrogen phosphate) (ester)
Adenosine-5-monophosphoric acid
Adenosini phosphas [INN-Latin]
Adenovite
Adenylic acid
Adenylic acid (VAN)
BRN 0054612
Cardiomone
EINECS 200-500-0
Ergadenylic acid
Fosfato de adenosina [INN-Spanish]
HSDB 3281
Lycedan
Monophosphadenine
Muscle adenylic acid
Muskeladenosin-phosphorsaeure
Muskeladenylsaeure
My-B-Den
Myoston
NSC-20264
Phosaden
Phosphaden
Phosphate d'adenosine [INN-French]
Phosphentaside
Vitamin B8

> <PUBCHEM_GENERIC_REGISTRY_NAME>
162756-82-3
47286-65-7
47287-97-8
53624-78-5
61-19-8
67583-85-1

> <PUBCHEM_XREF_EXT_ID>
000061198

> <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=000061198

> <PUBCHEM_CID_ASSOCIATIONS>
6083  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

$$$$