44143727
  -OEChem-05082410422D

 43 45  0     1  0  0  0  0  0999 V2000
    2.1141    4.4786    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.3992    3.3174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    4.2690    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4476    3.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    3.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -0.1060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    0.8940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    1.2046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4712    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792   -0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402   -0.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448    1.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    1.3027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    2.2415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    2.7758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448    0.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835    1.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9177    1.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -0.6988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802   -0.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445    0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.1686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
 17 10  1  6  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 24  2  0  0  0  0
 11 25  1  0  0  0  0
 12 23  2  0  0  0  0
 12 27  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  2  0  0  0  0
 14 26  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  1  0  0  0  0
 16 29  1  6  0  0  0
 17 30  1  0  0  0  0
 18 20  1  6  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 27 41  1  0  0  0  0
M  CHG  2   1   1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
44143727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAQAAAAAAAAAAAAAAAAWJEgAAsAAAAAAASAFgB+AAAHgAQAAAACBzhlwYH+L9MFACgAQZhZDCAgC0REKABUCAoVBCTSAJAyEA/BAgPAALWACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
potassium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
potassium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate

> <PUBCHEM_IUPAC_NAME_MARKUP>
potassium;[(3<I>a</I><I>R</I>,4<I>R</I>,6<I>R</I>,6<I>a</I><I>R</I>)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3<I>a</I>,4,6,6<I>a</I>-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate

> <PUBCHEM_IUPAC_NAME>
potassium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
potassium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
potassium;[(3aR,4R,6R,6aR)-4-adenin-9-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17N5O7S.K/c1-13(2)24-8-6(3-22-26(19,20)21)23-12(9(8)25-13)18-5-17-7-10(14)15-4-16-11(7)18;/h4-6,8-9,12H,3H2,1-2H3,(H2,14,15,16)(H,19,20,21);/q;+1/p-1/t6-,8-,9-,12-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
BSTPAKBASXXZHO-OUTCZKRVSA-M

> <PUBCHEM_EXACT_MASS>
425.04075052

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16KN5O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.46

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(OC2C(OC(C2O1)N3C=NC4=C(N=CN=C43)N)COS(=O)(=O)[O-])C.[K+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=CN=C43)N)COS(=O)(=O)[O-])C.[K+]

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.04075052

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  7  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  10  6
10  23  8
10  24  8
11  24  8
11  25  8
12  23  8
12  27  8
13  26  8
13  27  8
15  28  6
16  29  6
18  20  6
23  25  8
25  26  8

$$$$