34756
  -OEChem-05302104182D

 50 52  0     1  0  0  0  0  0999 V2000
    7.6651    1.7140    0.0000 S   0  3  3  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
   10.0952    3.4731    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
    5.9422    1.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    1.8466    0.0000 C   0  0  2  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
    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
    8.4752    2.3004    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
    9.3880    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679    0.7193    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
   10.1980    2.4784    0.0000 C   0  0  1  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
   11.1109    2.0701    0.0000 C   0  0  0  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
    6.4942    1.2535    0.0000 H   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
    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
    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
    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
    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
    7.1512    0.6555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317    0.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3846    0.7830    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
   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
    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
   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 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
 14  3  1  6  0  0  0
  3 36  1  0  0  0  0
 15  4  1  6  0  0  0
  4 37  1  0  0  0  0
  5 26  1  0  0  0  0
  5 50  1  0  0  0  0
  6 26  2  0  0  0  0
 16  7  1  1  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  2  0  0  0  0
  8 23  1  0  0  0  0
  9 19  2  0  0  0  0
  9 27  1  0  0  0  0
 24 10  1  6  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 25  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  1  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 27 47  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
34756

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCAAACDzl1waH+L9MFgioAQbxbACAgC0RELABUKGoVBCDWBJgyEAeRAgPEALzACCwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S)-3-amino-3-carboxy-propyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl]-methylsulfonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>)-3-amino-3-carboxypropyl]-[[(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]methyl]-methylsulfanium

> <PUBCHEM_IUPAC_NAME>
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-methyl-sulfanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(3S)-3-amino-3-carboxy-propyl]-methyl-sulfonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MEFKEPWMEQBLKI-AIRLBKTGSA-O

> <PUBCHEM_XLOGP3>
-3.5

> <PUBCHEM_EXACT_MASS>
399.14506403

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23N6O5S+

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

> <PUBCHEM_CACTVS_TPSA>
184

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.14506403

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
24  10  6
11  25  8
11  27  8
13  17  5
19  23  8
23  25  8
14  3  6
15  4  6
16  7  5
7  19  8
7  20  8
8  20  8
8  23  8
9  19  8
9  27  8

$$$$
