92199
  -OEChem-10101305032D

 44 46  0     1  0  0  0  0  0999 V2000
    5.0474    2.6514    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4104    4.3450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -0.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    0.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    1.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    2.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    2.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    5.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    5.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    3.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.5623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -0.3044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9405   -1.3044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    0.0063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -1.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6844    0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -0.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -1.9166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    0.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -2.0509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    1.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    0.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    0.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -1.6424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    4.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    3.3129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    2.5432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8903    5.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    4.8249    0.0000 H   0  0  0  0  0  0  0  0  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
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
 17  4  1  1  0  0  0
  4 34  1  0  0  0  0
 18  5  1  1  0  0  0
  5 35  1  0  0  0  0
  6 21  1  0  0  0  0
  7 40  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 20 12  1  6  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 23  2  0  0  0  0
 13 24  1  0  0  0  0
 14 22  1  0  0  0  0
 14 27  2  0  0  0  0
 15 26  2  0  0  0  0
 15 27  1  0  0  0  0
 16 26  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  6  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 26  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92199

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvAMAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHggQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methylphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methylphosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OLCWZBFDIYXLAA-IOSLPCCCSA-N

> <PUBCHEM_XLOGP3>
-4.8

> <PUBCHEM_EXACT_MASS>
425.05015

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17N5O9P2

> <PUBCHEM_MOLECULAR_WEIGHT>
425.228304

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
223

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.05015

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  12  6
12  22  8
12  23  8
13  23  8
13  24  8
14  22  8
14  27  8
15  26  8
15  27  8
19  21  6
22  24  8
24  26  8
17  4  5
18  5  5

$$$$