5134
  -OEChem-05132406342D

 51 53  0     1  0  0  0  0  0999 V2000
    7.6651    2.0032    0.0000 S   0  0  3  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
    4.6844    3.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6093   -1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8864   -1.3892    0.0000 O   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
    4.6783   -2.0422    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
   10.4036    0.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    1.8252    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9917    2.1358    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4026    1.3278    0.0000 C   0  0  3  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
    4.9889    0.5178    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5780    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808    0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936    0.1919    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6964   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7375    0.0000 C   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
    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
    5.4266    0.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014    2.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1964    1.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290    2.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387    2.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9774    2.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116    3.0918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0624    0.6445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.5474    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
    5.8819   -1.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1596   -0.0613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9696    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399    1.3950    0.0000 H   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
    2.3291   -3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6730   -1.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 34  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 42  1  0  0  0  0
  4 15  1  0  0  0  0
  4 43  1  0  0  0  0
  5 25  1  0  0  0  0
  5 51  1  0  0  0  0
  6 25  2  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
  9 21  2  0  0  0  0
  9 27  1  0  0  0  0
 10 23  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 26  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  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 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5134

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCAAACDzl1waH+L9MFgyoAQbxbACAgC0RELABUKGoVBCDWBJgyEAeRAgPEALzACCwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-lambda4-sulfanyl]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl-methyl-lambda4-sulfanyl]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-&lambda;<SUP>4</SUP>-sulfanyl]butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-lambda4-sulfanyl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-lambda4-sulfanyl]-2-azanyl-butanoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24N6O5S/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/h5-8,10-11,14,22-23,27H,2-4,16H2,1H3,(H,24,25)(H2,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
QOWKLNSTGYYNGX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-3.5

> <PUBCHEM_EXACT_MASS>
400.15288906

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24N6O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O

> <PUBCHEM_CACTVS_TPSA>
184

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.15288906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11  26  8
11  27  8
21  24  8
24  26  8
7  21  8
7  22  8
8  22  8
8  24  8
9  21  8
9  27  8

$$$$