6176
  -OEChem-05302104152D

 45 46  0     1  0  0  0  0  0999 V2000
    6.8909   -2.5722    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.4732   -3.2767    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.0555   -3.9812    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -1.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    1.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -3.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -1.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -3.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4677   -3.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -4.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -2.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433   -4.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8645   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2465   -4.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.9802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    4.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -1.0587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -0.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7208   -1.0587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208    0.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -0.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -0.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -2.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    3.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -1.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    4.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    4.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -4.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2599   -4.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7997   -2.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  9  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 23  1  0  0  0  0
  4 24  1  0  0  0  0
 21  5  1  1  0  0  0
  5 36  1  0  0  0  0
 22  6  1  1  0  0  0
  6 37  1  0  0  0  0
  7 25  1  0  0  0  0
  8 27  2  0  0  0  0
 10 40  1  0  0  0  0
 13 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  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 41  1  0  0  0  0
 20 42  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 24  1  0  0  0  0
 22 31  1  0  0  0  0
 23 25  1  6  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 38  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6176

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
855

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PCDQPRRSZKQHHS-XVFCMESISA-N

> <PUBCHEM_XLOGP3>
-5.6

> <PUBCHEM_EXACT_MASS>
482.98451319

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16N3O14P3

> <PUBCHEM_MOLECULAR_WEIGHT>
483.16

> <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)O

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

> <PUBCHEM_CACTVS_TPSA>
268

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.98451319

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
