64968
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 46 47  0     1  0  0  0  0  0999 V2000
   -0.0198    1.6058    0.0109 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.1671    3.5690    0.3967 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.9273    4.2124    1.2642 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -2.6398    1.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -3.5931   -1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -3.0733    3.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    2.1630   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    2.1391   -1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    2.0831    1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -5.6138    6.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599    3.3787    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    4.6578   -0.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    4.0356    1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530    3.3044    1.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502    5.5414    0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    4.5918    2.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -4.5051    2.7244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -4.3151    5.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -3.1606    0.1436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8037   -2.2815    0.0707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6432   -4.3669    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -4.0738    1.3562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1801   -0.7991    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -5.4765    2.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -3.9383    3.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -5.8735    4.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -5.2727    5.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -6.9423    4.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -2.6163    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389   -2.5045   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -4.4198    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -5.2931    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -4.5717    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -0.5780    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -0.5706   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   -4.1488   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -5.9237    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -3.8961    5.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -6.4796    4.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -7.4927    5.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -7.6275    3.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990    1.8638   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    4.4172   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465    5.3681   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9991    3.7440    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
 20  5  1  0  0  0  0
  5 37  1  0  0  0  0
  6 24  1  0  0  0  0
  7 26  2  0  0  0  0
  9 43  1  0  0  0  0
 11 28  2  0  0  0  0
 13 44  1  0  0  0  0
 15 46  1  0  0  0  0
 16 45  1  0  0  0  0
 23 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 26  1  0  0  0  0
 19 28  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  2  0  0  0  0
 25 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64968

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
853

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAADBThgAYDAAPABxCIQgFWUICAAAAAAAAAAAEIAECBEAIAgQAOQAAPByIDAMCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy]phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NHVNXKFIZYSCEB-XLPZGREQSA-N

> <PUBCHEM_XLOGP3>
-5

> <PUBCHEM_EXACT_MASS>
481.989263

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17N2O14P3

> <PUBCHEM_MOLECULAR_WEIGHT>
482.168266

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

> <PUBCHEM_CACTVS_TPSA>
239

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
481.989263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  18  6
18  25  8
18  26  8
19  26  8
19  28  8
21  24  6
25  27  8
27  28  8
20  5  5

$$$$