44123300
  -OEChem-09071709552D

 43 45  0     1  0  0  0  0  0999 V2000
    4.8219    5.0746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    1.9948    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4104    3.6884    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.7735    5.3820    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -1.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -2.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -0.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    1.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    2.3022    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0958    1.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    4.3588    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1524    3.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    6.3336    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7251    5.6894    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -1.9610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422   -0.9610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -2.2683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917   -0.6503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6844    0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -1.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -1.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -2.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    0.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    0.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -0.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -4.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
 22  6  1  1  0  0  0
  6 38  1  0  0  0  0
 23  7  1  1  0  0  0
  7 39  1  0  0  0  0
  8 26  1  0  0  0  0
 24 17  1  6  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  1  0  0  0  0
 19 31  2  0  0  0  0
 20 30  2  0  0  0  0
 20 31  1  0  0  0  0
 21 30  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  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  2  0  0  0  0
 28 40  1  0  0  0  0
 29 30  1  0  0  0  0
 31 41  1  0  0  0  0
M  CHG  4  10  -1  13  -1  15  -1  16  -1
M  END
> <PUBCHEM_COMPOUND_CID>
44123300

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
788

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvANAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] dioxidophosphinothioyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] dioxidophosphinothioyl phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] dioxidophosphinothioyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] bis(oxidanidyl)phosphinothioyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] dioxidothiophosphoryl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-4/t4-,6-,7-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLTUCYMLOPLUHL-KQYNXXCUSA-J

> <PUBCHEM_XLOGP3>
-4.3

> <PUBCHEM_EXACT_MASS>
518.942

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N5O12P3S-4

> <PUBCHEM_MOLECULAR_WEIGHT>
519.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=S)([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)([O-])OP(=S)([O-])[O-])O)O

> <PUBCHEM_CACTVS_TPSA>
306

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
518.942

> <PUBCHEM_TOTAL_CHARGE>
-4

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  17  6
17  27  8
17  28  8
18  28  8
18  29  8
19  27  8
19  31  8
20  30  8
20  31  8
25  26  6
27  29  8
29  30  8
22  6  5
23  7  5

$$$$