22800480
  -OEChem-05102422062D

 48 50  0     1  0  0  0  0  0999 V2000
    8.4752    2.2720    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.1980    2.4500    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.9209    2.6281    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063    3.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7309    3.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5073    1.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3345    3.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    1.5372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    1.8182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.2002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.5075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428    3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1533    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2969    2.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2541    1.2521    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  1  0  0  0  0
  2 21  2  0  0  0  0
  3 11  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
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
 22  5  1  6  0  0  0
  5 38  1  0  0  0  0
 23  6  1  6  0  0  0
  6 39  1  0  0  0  0
  7 26  1  0  0  0  0
  9 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 24 16  1  1  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 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 46  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  1  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>
22800480

> <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+AAAHgAQiCAACBzhlwYF8L9MFxCgwQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy(phosphonooxy)phosphinimyl] hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl [hydroxy(phosphonooxy)phosphinimyl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphinimyl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphinimyl] hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphinimyl] hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy(phosphonooxy)phosphinimyl] hydrogen phosphate

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

> <PUBCHEM_IUPAC_INCHIKEY>
KBQOGOHYEMLJHR-AJASNXMQSA-N

> <PUBCHEM_XLOGP3>
-4.4

> <PUBCHEM_EXACT_MASS>
506.01173099

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17N6O12P3

> <PUBCHEM_MOLECULAR_WEIGHT>
506.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=N)(O)OP(=O)(O)O)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=N)(O)OP(=O)(O)O)O)O)N

> <PUBCHEM_CACTVS_TPSA>
286

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.01173099

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
24  16  5
16  27  8
16  28  8
17  28  8
17  29  8
18  27  8
18  31  8
19  30  8
19  31  8
2  12  3
25  26  5
27  29  8
29  30  8
22  5  6
23  6  6

$$$$