439155
  -OEChem-05251302332D

 46 48  0     1  0  0  0  0  0999 V2000
    5.3548    1.2890    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -0.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -2.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735    5.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586    4.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.9731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    4.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -0.7152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9405   -1.7152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917   -0.4045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -2.0226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6844    0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178    2.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    3.9342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -3.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -0.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -1.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -2.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    1.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    0.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -2.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    2.7299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995    1.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    2.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    3.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199    4.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    4.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    3.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892    6.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  1  0  0  0
  3 33  1  0  0  0  0
 14  4  1  1  0  0  0
  4 34  1  0  0  0  0
  5 26  1  0  0  0  0
  5 46  1  0  0  0  0
  6 26  2  0  0  0  0
 16  7  1  6  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  2  0  0  0  0
  9 25  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 23  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 24 12  1  6  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  6  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439155

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCAAACDzl1waF+L9MFgioAQbxbACAgC0RELABUKGoVBCDWBJgyEAeRAgPEALzACCwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methylthio]butanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-azanyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-4-[[(2S,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methylthio]-2-amino-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZJUKTBDSGOFHSH-WFMPWKQPSA-N

> <PUBCHEM_XLOGP3>
-3.5

> <PUBCHEM_EXACT_MASS>
384.121589

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20N6O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
384.4108

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

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

> <PUBCHEM_CACTVS_TPSA>
208

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.121589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  23  8
10  25  8
24  12  6
15  17  6
18  20  8
20  23  8
13  3  5
14  4  5
16  7  6
7  18  8
7  19  8
8  19  8
8  20  8
9  18  8
9  25  8

$$$$