70681877
  -OEChem-05142410562D

 54 56  0     1  0  0  0  0  0999 V2000
   10.1980    2.7492    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    3.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0081    3.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7844    1.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6116    3.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.3094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    2.1174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.8067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880    2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9209    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3761    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7309    3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9625    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.8623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.2559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0404    1.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332    1.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733    2.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3662    2.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8627    1.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9446    0.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0945    3.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2332    3.8773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    4.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4603   -0.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3260   -0.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4647    0.5799    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  2  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 15  3  1  6  0  0  0
  3 37  1  0  0  0  0
 16  4  1  6  0  0  0
  4 38  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  2  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
 17 10  1  1  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  2  0  0  0  0
 12 26  1  0  0  0  0
 13 24  1  0  0  0  0
 13 26  2  0  0  0  0
 14 24  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  1  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70681877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHggQCCAACBzplwYH+L9MFxCoQQbxbICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-diethoxyphosphorylacetic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl ester

> <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-diethoxyphosphorylacetate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-diethoxyphosphorylacetic acid [(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24N5O8P/c1-3-27-30(25,28-4-2)6-10(22)26-5-9-12(23)13(24)16(29-9)21-8-20-11-14(17)18-7-19-15(11)21/h7-9,12-13,16,23-24H,3-6H2,1-2H3,(H2,17,18,19)/t9-,12-,13-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SNXXVFPTFKZOMU-RVXWVPLUSA-N

> <PUBCHEM_XLOGP3>
-1

> <PUBCHEM_EXACT_MASS>
445.13624974

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24N5O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
445.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=O)(CC(=O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=O)(CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)OCC

> <PUBCHEM_CACTVS_TPSA>
181

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.13624974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  10  5
10  20  8
10  21  8
11  21  8
11  22  8
12  20  8
12  26  8
13  24  8
13  26  8
18  19  5
20  22  8
22  24  8
15  3  6
16  4  6

$$$$