70153568
  -OEChem-04262415572D

 67 71  0     1  0  0  0  0  0999 V2000
    5.0089    2.7292    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271   -1.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -2.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709   -4.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517   -3.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    3.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    3.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7349    0.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   -0.5950    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.7648    1.0145    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3819    1.8014    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.9526   -0.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866    0.7097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.1494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4231    1.5960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755   -1.5455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4891   -2.3556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0783   -3.1636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0288   -2.8529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3485    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389   -3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3719    1.6605    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9889    2.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9790    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701    3.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434    1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5674    2.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6038    4.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3983    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4348    4.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3320    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1079   -0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -1.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -2.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5175   -3.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808   -2.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093   -0.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    0.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936   -3.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -3.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    1.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -2.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866   -4.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1815    3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420    2.7395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539   -3.3945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -0.6003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    2.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1696    0.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    3.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240    3.7160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8668    1.1630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475    4.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9547    2.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3937    5.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8472    4.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5327   -0.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392   -0.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6832   -0.1048    0.0000 H   0  0  0  0  0  0  0  0  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
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 49  1  0  0  0  0
  4 20  1  0  0  0  0
  4 50  1  0  0  0  0
  5 25  1  0  0  0  0
  5 53  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  0  0  0  0
  9 30  1  0  0  0  0
  9 39  1  0  0  0  0
 10 30  2  0  0  0  0
 18 11  1  6  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 23  2  0  0  0  0
 14 31  1  0  0  0  0
 15 28  1  0  0  0  0
 15 31  2  0  0  0  0
 16 28  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  6  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 57  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 61  1  0  0  0  0
 36 38  1  0  0  0  0
 36 62  1  0  0  0  0
 37 38  2  0  0  0  0
 37 63  1  0  0  0  0
 38 64  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70153568

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
932

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAIAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/AAAHgAYiCAADDzhngY/+PfJlhCoQzb3bICChCkxEqAd2aG4dJiLePLA2dGfZAhvkALbyCf4+fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-8H-purin-7-yl]-[1-(1H-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]amino]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-8H-purin-7-yl]-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[6-amino-9-[(2<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8<I>H</I>-purin-7-yl]-[3-(1<I>H</I>-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[6-azanyl-9-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-8H-purin-7-yl]-[3-(1H-indol-3-yl)-1-methoxy-1-oxidanylidene-propan-2-yl]amino]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-8H-purin-7-yl]-[1-(1H-indol-3-ylmethyl)-2-keto-2-methoxy-ethyl]amino]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N7O9P/c1-37-22(33)14(6-11-7-24-13-5-3-2-4-12(11)13)29(39(34,35)36)28-10-27(20-16(28)19(23)25-9-26-20)21-18(32)17(31)15(8-30)38-21/h2-5,7,9,14-15,17-18,21,24,30-32H,6,8,10H2,1H3,(H2,23,25,26)(H2,34,35,36)/t14?,15-,17?,18?,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UCMAPKZSUGSLFL-CLKYASPESA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
565.16861249

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N7O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
565.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C(CC1=CNC2=CC=CC=C21)N(N3CN(C4=NC=NC(=C43)N)C5C(C(C(O5)CO)O)O)P(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C(CC1=CNC2=CC=CC=C21)N(N3CN(C4=NC=NC(=C43)N)[C@H]5C(C([C@H](O5)CO)O)O)P(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
231

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
565.16861249

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  6
14  23  8
14  31  8
15  28  8
15  31  8
17  33  8
17  34  8
21  25  6
23  24  8
24  28  8
26  27  3
29  32  8
29  33  8
19  3  3
32  34  8
32  35  8
34  36  8
35  37  8
36  38  8
37  38  8
20  4  3

$$$$