33113
  -OEChem-10101305022D

 48 50  0     1  0  0  0  0  0999 V2000
    5.9819    2.1961    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.6968    3.3573    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.4116    4.5185    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -0.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312   -1.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3350    0.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893    1.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    3.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9335    2.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    4.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    5.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    4.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    4.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610   -2.4853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610   -4.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -2.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827   -3.7900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -5.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190    3.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5233   -1.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5250   -0.2274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5717   -1.5348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5745    0.0833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2671    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148   -2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446   -3.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148   -3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -4.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827   -2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4252   -1.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769   -0.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0093   -1.9739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8812    1.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    1.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8981   -1.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713    0.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646   -3.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -2.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    1.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857   -5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    3.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964    4.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  3 21  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
 22  5  1  1  0  0  0
  5 38  1  0  0  0  0
 23  6  1  1  0  0  0
  6 39  1  0  0  0  0
  7 26  1  0  0  0  0
  9 42  1  0  0  0  0
 11 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 24 16  1  6  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 28  2  0  0  0  0
 17 29  1  0  0  0  0
 18 27  2  0  0  0  0
 18 31  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  2  0  0  0  0
 20 30  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  6  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 29  1  0  0  0  0
 28 40  1  0  0  0  0
 29 30  2  0  0  0  0
 31 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
801

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAMAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQiCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PVKSNHVPLWYQGJ-KQYNXXCUSA-N

> <PUBCHEM_XLOGP3>
-6

> <PUBCHEM_EXACT_MASS>
506.01173

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17N6O12P3

> <PUBCHEM_MOLECULAR_WEIGHT>
506.196266

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
282

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.01173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  16  6
16  27  8
16  28  8
17  28  8
17  29  8
18  27  8
18  31  8
19  30  8
19  31  8
25  26  6
27  29  8
29  30  8
22  5  5
23  6  5

$$$$