60961
  -OEChem-02210610162D

 32 34  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
    7.6651    2.0032    0.0000 O   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
    5.9405    0.8252    0.0000 O   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
    8.1673    2.3668    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
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  7  3  1  1  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  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 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  6  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  6  0  0  0
  9 26  1  0  0  0  0
 10 15  1  1  0  0  0
 10 19  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
60961

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQC4c8AAAAAAAAAAAAAAAABAYgEAACwAAAAAAAABWAAAHgAA+AAIEADhHAgA8AUGlwAWTL9hBgGggIAAZKAQES0oIFABWIMQVEDIQAIPCEQeANMCAAow8CAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h11H2

> <PUBCHEM_CACTVS_XLOGP>
-0.722

> <PUBCHEM_OPENEYE_MF>
C10H13N5O4

> <PUBCHEM_OPENEYE_MW>
267.242

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

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

> <PUBCHEM_CACTVS_TPSA>
139.54

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
197179

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000058617

> <PUBCHEM_SUBSTANCE_SYNONYM>
46946-45-6
46969-16-8
58-61-7
6-Amino-9-beta-D-ribofuranosyl-9H-purine
6-Amino-9beta-D-ribofuranosyl-9H-purine
9-beta-D-Ribofuranosidoadenine
9-beta-D-Ribofuranosyl-9H-purin-6-amine
9-beta-D-Ribofuranosyladenine
9H-Purin-6-amine, 9beta-D-ribofuranosyl-
9beta-D-Ribofuranosyladenine
ADENOSINE
AI3-52413
Adenine nucleoside
Adenine riboside
Adenocard
Adenoscan
Adenosin [German]
Adenosine [USAN:BAN]
Boniton
CCRIS 2557
Caswell No. 010B
EINECS 200-389-9
Myocol
NSC 7652
Nucleocardyl
SR 96225
Sandesin
USAF CB-10
beta-Adenosine
beta-D-Adenosine
beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-
beta-D-Ribofuranoside, adenine-9

> <PUBCHEM_GENERIC_REGISTRY_NAME>
46946-45-6
46969-16-8
58-61-7

> <PUBCHEM_XREF_EXT_ID>
000058617

> <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=000058617

> <PUBCHEM_CID_ASSOCIATIONS>
60961  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  17  6
9  18  6

$$$$