70695874
  -OEChem-05042412012D

 58 60  0     1  0  0  0  0  0999 V2000
   11.0732    4.8120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386    3.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    5.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2632    4.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6596    4.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4869    5.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    1.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8833    5.3984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    3.5502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5898    4.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5870    2.7402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5403    4.0475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3504    4.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201    4.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    4.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    2.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0923    3.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    5.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9051    5.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    4.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    5.7698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    0.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.4325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.9325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4492    5.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8195    6.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
 14  3  1  6  0  0  0
  3 37  1  0  0  0  0
 15  4  1  6  0  0  0
  4 38  1  0  0  0  0
  5 18  1  0  0  0  0
 16  8  1  1  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 19  2  0  0  0  0
 10 28  1  0  0  0  0
 11 22  1  0  0  0  0
 11 25  1  0  0  0  0
 11 46  1  0  0  0  0
 12 22  1  0  0  0  0
 12 28  2  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  1  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70695874

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQSAAACBzhlwYH8L/MFgCgAQZhZDCAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACHwsAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-[6-(heptylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl sulfamate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfamic acid [(2R,3S,4R,5R)-5-[6-(heptylamino)-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-[6-(heptylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-[6-(heptylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-[6-(heptylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfamic acid [(2R,3S,4R,5R)-5-[6-(heptylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28N6O6S/c1-2-3-4-5-6-7-19-15-12-16(21-9-20-15)23(10-22-12)17-14(25)13(24)11(29-17)8-28-30(18,26)27/h9-11,13-14,17,24-25H,2-8H2,1H3,(H2,18,26,27)(H,19,20,21)/t11-,13-,14-,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WUNBYYXZRQCINK-LSCFUAHRSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
444.17910381

> <PUBCHEM_MOLECULAR_FORMULA>
C17H28N6O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
444.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COS(=O)(=O)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N)O)O

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.17910381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  8
10  28  8
12  22  8
12  28  8
17  18  5
19  21  8
21  22  8
14  3  6
15  4  6
16  8  5
8  19  8
8  20  8
9  20  8
9  21  8

$$$$