11605556
  -OEChem-04192419112D

 58 62  0     1  0  0  0  0  0999 V2000
    8.4752    2.0008    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405    0.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1132    1.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.5470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4026    0.7390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.0711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    1.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0081    2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9209    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7822    2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5231    2.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9935    3.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4752    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9456    4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865    3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.9539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    2.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.2782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2215    3.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8504    1.6654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    1.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3557    3.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628    3.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7086    0.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4204    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5342    4.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9345    2.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0767    4.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2768    3.6542    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  2  0  0  0  0
  1 11  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 41  1  0  0  0  0
 16  4  1  1  0  0  0
  4 42  1  0  0  0  0
  5 19  1  0  0  0  0
  6 51  1  0  0  0  0
 18  8  1  1  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 20  2  0  0  0  0
 10 28  1  0  0  0  0
 11 23  1  0  0  0  0
 11 44  1  0  0  0  0
 12 24  1  0  0  0  0
 12 28  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 52  1  0  0  0  0
 14 24  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  1  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  1  0  0  0  0
 27 31  2  0  0  0  0
 28 49  1  0  0  0  0
 29 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  1  0  0  0  0
 32 56  1  0  0  0  0
 33 34  2  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11605556

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAIAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgAQiCAADBzhnwY98P/NlxCgQzZnZICCgC0xEqAJ2aA4dJiLeOLA2dGeZAhvkALbyCfwsMIOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-N-[2-(1H-indol-3-yl)ethyl]phosphonamidic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-N-[2-(1H-indol-3-yl)ethyl]phosphonamidic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-<I>N</I>-[2-(1<I>H</I>-indol-3-yl)ethyl]phosphonamidic acid

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-(1H-indol-3-yl)ethyl]phosphonamidic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-N-[2-(1H-indol-3-yl)ethyl]phosphonamidic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4S,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-N-[2-(1H-indol-3-yl)ethyl]phosphonamidic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N7O6P/c21-18-15-19(24-9-23-18)27(10-25-15)20-17(29)16(28)14(33-20)8-32-34(30,31)26-6-5-11-7-22-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-17,20,22,28-29H,5-6,8H2,(H2,21,23,24)(H2,26,30,31)/t14-,16-,17+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QUYHGTZYKXLUHM-DFYYWFRZSA-N

> <PUBCHEM_XLOGP3>
-1.2

> <PUBCHEM_EXACT_MASS>
489.15256851

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N7O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
489.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNP(=O)(O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O

> <PUBCHEM_CACTVS_TPSA>
194

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.15256851

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
10  20  8
10  28  8
12  24  8
12  28  8
13  29  8
13  30  8
17  19  5
20  22  8
22  24  8
26  27  8
26  30  8
27  29  8
27  31  8
29  32  8
15  3  6
31  33  8
32  34  8
33  34  8
16  4  5
18  8  5
8  20  8
8  21  8
9  21  8
9  22  8

$$$$