25200551
  -OEChem-05211315512D

 40 41  0     1  0  0  0  0  0999 V2000
    2.0000    0.2014    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.5722    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.0125   -3.2767    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.5948   -3.9812    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -1.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -1.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    1.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180   -3.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392   -1.9844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6212   -3.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070   -3.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1170   -4.2712    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9079   -2.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826   -4.7902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4038   -3.3934    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7858   -4.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    2.9802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    4.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.0587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2601   -1.0587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9511   -0.1076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7601    0.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8479   -1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    2.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -0.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -0.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    0.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -2.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -2.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -2.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    1.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    3.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    4.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    4.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  7  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
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
 21  6  1  1  0  0  0
  6 36  1  0  0  0  0
  7 25  1  0  0  0  0
  8 27  2  0  0  0  0
 24 18  1  6  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  2  0  0  0  0
 20 29  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 25  1  6  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 28  2  0  0  0  0
 26 37  1  0  0  0  0
 28 29  1  0  0  0  0
 28 38  1  0  0  0  0
M  CHG  4  10  -1  13  -1  15  -1  16  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25200551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
832

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAMEAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgIQCCAACBfhgEYBAANABxCoQCJmdICAAAEAAgAIAAAYAxCBEAIBgABOQAAHFgIDAACwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[[(2R,3R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-chloro-3-hydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[[(2R,3R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-4-chloro-3-hydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

> <PUBCHEM_IUPAC_NAME>
[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[[(2R,3R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-chloranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl] phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[[(2R,3R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-4-chloro-3-hydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15ClN3O13P3/c10-6-7(14)4(24-8(6)13-2-1-5(11)12-9(13)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-4/t4-,6?,7-,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZKKUGXSIMCFICF-RNMRRNDGSA-J

> <PUBCHEM_XLOGP3>
-4.7

> <PUBCHEM_EXACT_MASS>
496.919325

> <PUBCHEM_MOLECULAR_FORMULA>
C9H11ClN3O13P3-4

> <PUBCHEM_MOLECULAR_WEIGHT>
497.570226

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)Cl

> <PUBCHEM_CACTVS_TPSA>
259

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.919325

> <PUBCHEM_TOTAL_CHARGE>
-4

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
24  18  6
18  26  8
18  27  8
19  27  8
19  29  8
22  25  6
26  28  8
28  29  8
21  6  5

$$$$