70687498
  -OEChem-04262416442D

 55 57  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   -2.0151    0.0000 N   0  0  3  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
    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  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
    5.8578    3.3582    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
    4.5981   -2.5151    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
    2.8660    0.4849    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
    4.5981   -3.5151    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
    6.2926    1.3010    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
    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
    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
    5.2087   -2.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.9325    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
    2.3291    0.7949    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
    3.9781   -3.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.5151    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
   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  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 36  1  0  0  0  0
 16  4  1  6  0  0  0
  4 37  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 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 19  1  0  0  0  0
 11 26  2  0  0  0  0
 12 22  2  0  0  0  0
 12 26  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  1  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 28  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70687498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQSAAACBzhlwYH8L8MFgCgAQZhZDCAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26N6O6S/c1-3-5-6-21(4-2)14-11-15(19-8-18-14)22(9-20-11)16-13(24)12(23)10(28-16)7-27-29(17,25)26/h8-10,12-13,16,23-24H,3-7H2,1-2H3,(H2,17,25,26)/t10-,12-,13-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KCCDIVXFIOVAPB-XNIJJKJLSA-N

> <PUBCHEM_XLOGP3>
-0.6

> <PUBCHEM_EXACT_MASS>
430.16345374

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26N6O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
430.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(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>
430.16345374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  19  8
11  26  8
12  22  8
12  26  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

$$$$