65091
  -OEChem-06191307072D

 44 45  0     1  0  0  0  0  0999 V2000
    6.4021   -2.5722    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.9844   -3.2767    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.5668   -3.9812    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -1.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -1.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899   -3.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112   -1.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -3.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9790   -3.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0890   -4.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8799   -2.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1545   -4.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7577   -4.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -1.0587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2320   -1.0587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9230   -0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8198   -1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -1.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -0.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    0.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -0.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    0.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -2.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -2.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -1.8029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -1.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5874   -4.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7711   -4.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3110   -2.7768    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  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
 20  5  1  1  0  0  0
  5 36  1  0  0  0  0
  6 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 39  1  0  0  0  0
 12 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 23 17  1  6  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  2  0  0  0  0
 19 28  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 24  1  6  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 27  2  0  0  0  0
 25 37  1  0  0  0  0
 27 28  1  0  0  0  0
 27 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65091

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCBEAIAgAAOQAAHFgIDAACwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RGWHQCVHVJXOKC-SHYZEUOFSA-N

> <PUBCHEM_XLOGP3>
-5.6

> <PUBCHEM_EXACT_MASS>
466.989597

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16N3O13P3

> <PUBCHEM_MOLECULAR_WEIGHT>
467.156926

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

> <PUBCHEM_CACTVS_TPSA>
248

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.989597

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  17  6
17  25  8
17  26  8
18  26  8
18  28  8
21  24  6
25  27  8
27  28  8
20  5  5

$$$$