12599
  -OEChem-05302104172D

 36 38  0     1  0  0  0  0  0999 V2000
    5.0474    3.4584    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    1.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    2.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    4.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    3.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    3.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    0.5026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9889   -0.8048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    0.8132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9405   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    0.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684   -1.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572   -0.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    2.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    1.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    0.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    3.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  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
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
 13  3  1  1  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
 14  8  1  6  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  6  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12599

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCBWAJAyEAeRAgPAALDACCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-oxolanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,5R)-5-adenin-9-yl-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KHWCHTKSEGGWEX-RRKCRQDMSA-N

> <PUBCHEM_XLOGP3>
-2.2

> <PUBCHEM_EXACT_MASS>
331.06817018

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N5O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
331.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.06817018

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  18  8
10  22  8
11  21  8
11  22  8
15  17  6
18  20  8
20  21  8
13  3  5
14  8  6
8  18  8
8  19  8
9  19  8
9  20  8

$$$$
