66625918
  -OEChem-05112408152D

 59 62  0     1  0  0  0  0  0999 V2000
    4.4775    4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    4.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    6.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    5.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526   13.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   14.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    9.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   11.9295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    4.8753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5287    5.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5259    4.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4792    5.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2892    5.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   11.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849   12.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   11.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   10.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   12.6738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1579   10.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   11.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620    9.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   11.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   10.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   13.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    5.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    6.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    3.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    5.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368    6.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    6.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    5.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    7.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043    5.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   13.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   12.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   12.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779   10.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    9.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   12.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620    9.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   11.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    9.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380   12.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387   11.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   14.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 14  2  1  6  0  0  0
  2 41  1  0  0  0  0
 15  3  1  6  0  0  0
  3 42  1  0  0  0  0
  4 18  1  0  0  0  0
  4 44  1  0  0  0  0
  5 34  1  0  0  0  0
  5 59  1  0  0  0  0
  6 34  2  0  0  0  0
 16  7  1  1  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  2  0  0  0  0
 11 22  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 52  1  0  0  0  0
 28 13  1  1  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  1  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 29  2  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  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 34  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  1  0  0  0  0
 31 54  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>
66625918

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgAQCAAADDzhnwY9+P/NlgCoAzb3bACCgC0xEqAJ2aG4dJiLePLA2dGeZAhvkALbyCf4+fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-(1<I>H</I>-indol-3-yl)propanoic acid;(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-azanyl-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4-diol;(2S)-2-amino-3-(1H-indol-3-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12N2O2.C10H13N5O4/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6,9,13H,5,12H2,(H,14,15);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t9-;4-,6-,7-,10-/m01/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UMLAAJXRIBWXBL-IEMOAEIGSA-N

> <PUBCHEM_EXACT_MASS>
471.18663154

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N7O6

> <PUBCHEM_MOLECULAR_WEIGHT>
471.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

> <PUBCHEM_CACTVS_TPSA>
219

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.18663154

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  8
10  23  8
12  27  8
12  29  8
28  13  5
17  18  5
19  21  8
14  2  6
21  22  8
24  26  8
24  29  8
26  27  8
26  30  8
27  31  8
15  3  6
30  32  8
31  33  8
32  33  8
16  7  5
7  19  8
7  20  8
8  20  8
8  21  8
9  19  8
9  23  8

$$$$