70689547
  -OEChem-05012417442D

 49 51  0     1  0  0  0  0  0999 V2000
    9.3412    3.3120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    1.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    3.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312    2.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9276    2.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548    4.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.3198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1512    3.8984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    2.0502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8578    2.8582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8550    1.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8083    2.5475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6183    3.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0151    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -4.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    1.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    0.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    2.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    2.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    3.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1731    3.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    2.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    4.2698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -0.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.9782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172    3.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0875    4.5151    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 34  1  0  0  0  0
 15  4  1  6  0  0  0
  4 35  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 25  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 38  1  0  0  0  0
 12 22  1  0  0  0  0
 12 25  2  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  1  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 37  1  0  0  0  0
 24 27  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70689547

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQSAAACDzhlwYH8L/MFgCgAQZhZDCAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
sulfamic acid [(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-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-(butan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22N6O6S/c1-3-7(2)19-12-9-13(17-5-16-12)20(6-18-9)14-11(22)10(21)8(26-14)4-25-27(15,23)24/h5-8,10-11,14,21-22H,3-4H2,1-2H3,(H2,15,23,24)(H,16,17,19)/t7?,8-,10-,11-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SUDWCMCLJCFGFM-HVMNINKTSA-N

> <PUBCHEM_XLOGP3>
-1

> <PUBCHEM_EXACT_MASS>
402.13215362

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22N6O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
402.43

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)NC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COS(=O)(=O)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)NC1=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>
402.13215362

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  25  8
12  22  8
12  25  8
17  18  5
19  21  8
21  22  8
23  26  3
14  3  6
15  4  6
16  8  5
8  19  8
8  20  8
9  20  8
9  21  8

$$$$