70691674
  -OEChem-05112409502D

 46 48  0     1  0  0  0  0  0999 V2000
    9.3412    3.0620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    1.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    1.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    3.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312    2.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9276    2.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548    3.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1512    3.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    1.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8578    2.6082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8550    0.9902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8083    2.2975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6183    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    1.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    2.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    0.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    2.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    3.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1731    3.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    2.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    4.0198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -0.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172    3.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0875    4.2651    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 33  1  0  0  0  0
 15  4  1  6  0  0  0
  4 34  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 24  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 36  1  0  0  0  0
 12 22  1  0  0  0  0
 12 24  2  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  1  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 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
M  END
> <PUBCHEM_COMPOUND_CID>
70691674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQSAAACDzhlwYH8L/MFgCgAQZhZDCAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20N6O6S/c1-6(2)18-11-8-12(16-4-15-11)19(5-17-8)13-10(21)9(20)7(25-13)3-24-26(14,22)23/h4-7,9-10,13,20-21H,3H2,1-2H3,(H2,14,22,23)(H,15,16,18)/t7-,9-,10-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KKQVBFYYFMXCHK-QYVSTXNMSA-N

> <PUBCHEM_XLOGP3>
-1.5

> <PUBCHEM_EXACT_MASS>
388.11650355

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20N6O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
388.40

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(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>
388.11650355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  24  8
12  22  8
12  24  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

$$$$