70691676
  -OEChem-04262407042D

 49 51  0     1  0  0  0  0  0999 V2000
    9.3412    3.8120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066    2.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    2.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    4.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312    3.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9276    3.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548    4.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1512    4.3984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    2.5502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8578    3.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8550    1.7402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8083    3.0475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6183    3.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    1.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    3.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    1.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    2.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    4.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1731    4.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    3.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    4.7698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -0.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.9325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.4325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172    4.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0875    5.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.0151    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 24  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 37  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 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  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  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70691676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQSAAACBzhlwYH8L/MFgCgAQZhZDCAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
NZNIOEHRONPWPV-IDTAVKCVSA-N

> <PUBCHEM_XLOGP3>
-1.1

> <PUBCHEM_EXACT_MASS>
402.13215362

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22N6O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
402.43

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COS(=O)(=O)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC1=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>
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

$$$$