70681143
  -OEChem-05032418532D

 49 51  0     1  0  0  0  0  0999 V2000
    8.4752    3.0620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    1.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    3.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    2.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    2.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    3.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.9902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    2.6082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    2.2975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    2.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    3.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    2.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    3.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    3.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    2.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    4.0198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512    3.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2215    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 15  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
 16  4  1  6  0  0  0
  4 35  1  0  0  0  0
  5 18  1  0  0  0  0
 15  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  1  0  0  0  0
 10 25  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 22  2  0  0  0  0
 12 25  1  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 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  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  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  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>
70681143

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQSAAACBzhlwYH8L8MFgCgAQZhZDCAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22N6O6S/c1-3-19(4-2)12-9-13(17-6-16-12)20(7-18-9)14-11(22)10(21)8(26-14)5-25-27(15,23)24/h6-8,10-11,14,21-22H,3-5H2,1-2H3,(H2,15,23,24)/t8-,10-,11-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VZORQSCSXTWTRD-IDTAVKCVSA-N

> <PUBCHEM_XLOGP3>
-1.5

> <PUBCHEM_EXACT_MASS>
402.13215362

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22N6O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
402.43

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=NC=NC2=C1N=CN2C3C(C(C(O3)COS(=O)(=O)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N)O)O

> <PUBCHEM_CACTVS_TPSA>
174

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

$$$$