45487909
  -OEChem-04252401262D

 55 59  0     1  0  0  0  0  0999 V2000
    8.4752    1.7403    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405   -0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    0.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.8915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.3267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9541    3.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.2865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4026    0.4785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    0.9758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    1.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0081    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9527    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5405    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0089    3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3594    1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5350    2.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3539    1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9417    1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.7707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    1.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    2.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2215    2.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8504    1.4049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    1.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    3.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1447    4.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9950    0.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8994    3.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6061    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5583    1.9212    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
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 16  4  1  6  0  0  0
  4 41  1  0  0  0  0
  5 19  1  0  0  0  0
  6 48  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
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 11 24  1  0  0  0  0
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 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
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 15 17  1  0  0  0  0
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 16 18  1  0  0  0  0
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 17 19  1  1  0  0  0
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 26 30  2  0  0  0  0
 27 46  1  0  0  0  0
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 29 47  1  0  0  0  0
 30 32  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
45487909

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAIAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgAQiCAADBzhnwY98P/NlxCgQzZnZICCgC0xEqAJ2aA4dJiLeOLA2dGeZAhvkALbyCfwsMIOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

> <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]methoxy-<I>N</I>-(1<I>H</I>-indol-3-ylmethyl)phosphonamidic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N7O6P/c20-17-14-18(23-8-22-17)26(9-24-14)19-16(28)15(27)13(32-19)7-31-33(29,30)25-6-10-5-21-12-4-2-1-3-11(10)12/h1-5,8-9,13,15-16,19,21,27-28H,6-7H2,(H2,20,22,23)(H2,25,29,30)/t13-,15-,16-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UXTBGBWUKHKHNR-NVQRDWNXSA-N

> <PUBCHEM_XLOGP3>
-1.6

> <PUBCHEM_EXACT_MASS>
475.13691844

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N7O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
475.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CNP(=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)CNP(=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>
475.13691844

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  27  8
12  23  8
12  27  8
13  28  8
13  29  8
17  19  5
20  22  8
22  23  8
25  26  8
25  29  8
26  28  8
26  30  8
28  31  8
15  3  6
30  32  8
31  33  8
32  33  8
16  4  6
18  8  5
8  20  8
8  21  8
9  21  8
9  22  8

$$$$