66625917
  -OEChem-04182419442D

 56 60  0     1  0  0  0  0  0999 V2000
    5.9405    0.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    3.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4908    0.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3032    0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.8402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4026    1.0321    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9422    1.5295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.2221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880    1.8856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4752    2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9722    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7130    1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3150    1.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1835    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6651    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1356    3.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8764    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.6293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.5331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540    1.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    2.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7528    2.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8986    0.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9886    0.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0568    0.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6104    0.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7242    3.9539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1245    1.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2666    4.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4668    3.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 40  1  0  0  0  0
  3 14  1  0  0  0  0
  3 41  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
 16  6  1  1  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
  8 18  2  0  0  0  0
  8 29  1  0  0  0  0
 21  9  1  6  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 50  1  0  0  0  0
 11 25  1  0  0  0  0
 11 29  2  0  0  0  0
 12 25  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  1  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 32  1  0  0  0  0
 30 51  1  0  0  0  0
 31 33  1  0  0  0  0
 31 52  1  0  0  0  0
 32 33  2  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66625917

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgAQCAAADDzhnwY9+P/NlgCoAzb3bACCgC0xEqAJ2aG4dJiLePLA2dGfZAhvkALbyCf4+fqOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2<I>S</I>)-2-amino-3-(1<I>H</I>-indol-3-yl)propanoate

> <PUBCHEM_IUPAC_NAME>
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl (2S)-2-azanyl-3-(1H-indol-3-yl)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(1H-indol-3-yl)propionic acid [(2R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N7O5/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)32-7-14-16(29)17(30)20(33-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H2,23,25,26)/t12-,14+,16?,17?,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XLPJXHCJOUBUMF-QTVVLVQFSA-N

> <PUBCHEM_XLOGP3>
0.2

> <PUBCHEM_EXACT_MASS>
453.17606686

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N7O5

> <PUBCHEM_MOLECULAR_WEIGHT>
453.5

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

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

> <PUBCHEM_CACTVS_TPSA>
187

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.17606686

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  27  8
10  28  8
11  25  8
11  29  8
15  17  5
18  20  8
13  2  3
20  25  8
24  26  8
24  28  8
26  27  8
26  30  8
27  31  8
14  3  3
30  32  8
31  33  8
32  33  8
16  6  5
6  18  8
6  19  8
7  19  8
7  20  8
8  18  8
8  29  8
21  9  6

$$$$