439155
  -OEChem-05302104222D

 46 48  0     1  0  0  0  0  0999 V2000
    7.6651    1.7140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9209    2.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2137    1.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0952    3.4731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.8466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4026    1.0386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    1.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.2286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    2.4784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.2582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227    2.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0299    2.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0404    1.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332    1.4606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6321    2.7316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974    3.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5293    3.7263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4869    2.4034    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  6  0  0  0
  3 33  1  0  0  0  0
 14  4  1  6  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  1  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  1  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_MARKUP>
(2<I>S</I>)-2-amino-4-[[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]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>
384.12158893

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20N6O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
384.41

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N

> <PUBCHEM_CACTVS_TPSA>
208

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.12158893

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
