70689550
  -OEChem-05132421162D

 40 42  0     1  0  0  0  0  0999 V2000
    8.4752    2.5620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    3.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    3.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.3002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    2.1082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.4902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.7975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -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   -2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512    2.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2215    3.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.3020    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 31  1  0  0  0  0
 15  4  1  6  0  0  0
  4 32  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 23  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  1  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 23 34  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70689550

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQSAAACBzhlwYH8L/MFgCgAQZhZDCAgC0REKABUKAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-[6-(methylamino)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-(methylamino)purin-9-yl]tetrahydrofuran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N6O6S/c1-13-9-6-10(15-3-14-9)17(4-16-6)11-8(19)7(18)5(23-11)2-22-24(12,20)21/h3-5,7-8,11,18-19H,2H2,1H3,(H2,12,20,21)(H,13,14,15)/t5-,7-,8-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MOVRQDIMMFFGCZ-IOSLPCCCSA-N

> <PUBCHEM_XLOGP3>
-2.3

> <PUBCHEM_EXACT_MASS>
360.08520342

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N6O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
360.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COS(=O)(=O)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=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>
360.08520342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  23  8
11  22  8
11  23  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

$$$$