70693754
  -OEChem-05062400282D

 58 60  0     1  0  0  0  0  0999 V2000
   10.2072    4.5620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726    2.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    3.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4164    5.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972    3.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7936    3.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6208    5.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.0698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7349    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
   11.0172    5.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    3.3002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7210    2.4902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7238    4.1082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6743    3.7975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4843    4.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7651    0.0000 C   0  0  3  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
    3.7320   -2.7651    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   -4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    3.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    2.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    4.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262    3.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319    4.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    4.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    3.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    5.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139    0.7349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5832    4.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9535    5.7651    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 37  1  0  0  0  0
 16  4  1  6  0  0  0
  4 38  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 43  1  0  0  0  0
 11 19  2  0  0  0  0
 11 28  1  0  0  0  0
 12 23  1  0  0  0  0
 12 28  2  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  1  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 22 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70693754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQSAAACDzhlwYH8L/MFgCgAQZhZDCAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACHwsAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(1-methylhexylamino)purin-9-yl]tetrahydrofuran-2-yl]methyl sulfamate

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-[6-(heptan-2-ylamino)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-(1-methylhexylamino)purin-9-yl]tetrahydrofuran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28N6O6S/c1-3-4-5-6-10(2)22-15-12-16(20-8-19-15)23(9-21-12)17-14(25)13(24)11(29-17)7-28-30(18,26)27/h8-11,13-14,17,24-25H,3-7H2,1-2H3,(H2,18,26,27)(H,19,20,22)/t10?,11-,13-,14-,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JOYFUXLTFYDYIQ-QIFOKDCASA-N

> <PUBCHEM_XLOGP3>
0.4

> <PUBCHEM_EXACT_MASS>
444.17910381

> <PUBCHEM_MOLECULAR_FORMULA>
C17H28N6O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
444.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(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>
444.17910381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  28  8
12  23  8
12  28  8
17  18  5
19  21  8
21  23  8
22  27  3
14  3  6
16  4  6
15  8  5
8  19  8
8  20  8
9  20  8
9  21  8

$$$$