10717058
  -OEChem-04262417252D

 48 50  0     1  0  0  0  0  0999 V2000
    8.4752    2.0072    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405    0.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9053    3.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7309    2.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    0.7454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    1.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.2427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0081    2.7716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9209    2.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8504    1.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    1.7538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733    1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3662    1.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4075    4.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2969    2.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
 16  3  1  6  0  0  0
  3 35  1  0  0  0  0
 17  4  1  6  0  0  0
  4 36  1  0  0  0  0
  5 20  1  0  0  0  0
  6 26  1  0  0  0  0
  7 42  1  0  0  0  0
 27  9  1  6  0  0  0
  9 47  1  0  0  0  0
 10 28  1  0  0  0  0
 10 48  1  0  0  0  0
 18 11  1  1  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  1  0  0  0  0
 13 21  2  0  0  0  0
 13 25  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
 15 24  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  1  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 27 41  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10717058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20N5O9P/c14-11-8-12(16-4-15-11)18(5-17-8)13-10(22)9(21)7(27-13)3-26-28(23,24)25-2-6(20)1-19/h4-7,9-10,13,19-22H,1-3H2,(H,23,24)(H2,14,15,16)/t6-,7-,9-,10-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PGWJUWRPLKQSOD-KWGHVAAJSA-N

> <PUBCHEM_XLOGP3>
-4.3

> <PUBCHEM_EXACT_MASS>
421.09986423

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20N5O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
421.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OCC(CO)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)OC[C@@H](CO)O)O)O)N

> <PUBCHEM_CACTVS_TPSA>
216

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.09986423

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  11  5
11  21  8
11  22  8
12  22  8
12  23  8
13  21  8
13  25  8
14  24  8
14  25  8
19  20  5
21  23  8
23  24  8
16  3  6
17  4  6
27  9  6

$$$$