69467751
  -OEChem-05082419062D

 62 62  0     1  0  0  0  0  0999 V2000
   12.6826    6.1371    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.1479    4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6100    4.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8918    6.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8725    5.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4926    6.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2689    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962    6.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   11.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857    3.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857    1.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1635   10.7134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100    4.8753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1991    5.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1963    4.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1497    5.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9597    5.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9394    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9394    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   10.7134    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2975   11.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    9.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294    5.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6383    6.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6340    3.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7016    5.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3073    6.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144    6.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    5.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3074    7.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0893    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0586    6.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0158    4.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946   10.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6961   11.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990   11.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8115    9.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    9.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0515    9.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7005   11.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1635   10.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285   10.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    5.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    5.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.9767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8567    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  1  0  0  0  0
  1  8  2  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
 18  3  1  6  0  0  0
  3 39  1  0  0  0  0
 19  4  1  6  0  0  0
  4 40  1  0  0  0  0
  5 22  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  9 28  1  0  0  0  0
  9 55  1  0  0  0  0
 10 32  1  0  0  0  0
 10 62  1  0  0  0  0
 20 11  1  1  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 24  2  0  0  0  0
 12 25  1  0  0  0  0
 13 23  2  0  0  0  0
 13 27  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  2  0  0  0  0
 15 26  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 29  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 31  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  1  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69467751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYH8L9MFxCgQQZhZICAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoethanol;1-aminopropan-2-ol;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoethanol;1-amino-2-propanol;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminoethanol;1-aminopropan-2-ol;[(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]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
2-aminoethanol;1-aminopropan-2-ol;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;2-azanylethanol;1-azanylpropan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;2-aminoethanol;1-aminopropan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N5O7P.C3H9NO.C2H7NO/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;1-3(5)2-4;3-1-2-4/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);3,5H,2,4H2,1H3;4H,1-3H2/t4-,6-,7-,10-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
UXFUKDJXTDHDLE-IDIVVRGQSA-N

> <PUBCHEM_EXACT_MASS>
483.18426256

> <PUBCHEM_MOLECULAR_FORMULA>
C15H30N7O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
483.41

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

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

> <PUBCHEM_CACTVS_TPSA>
279

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
483.18426256

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  11  5
11  23  8
11  24  8
12  24  8
12  25  8
13  23  8
13  27  8
14  26  8
14  27  8
21  22  5
23  25  8
25  26  8
18  3  6
19  4  6
28  9  3

$$$$