44415752
  -OEChem-04252422282D

 67 70  0     1  0  0  0  0  0999 V2000
    6.8909   -1.5508    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.4732   -2.2552    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0298    0.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7192   -3.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1433   -1.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    1.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2713   -1.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9529    2.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6327   -5.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3687   -1.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4988   -3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    4.0016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3648   -5.1916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    5.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0968   -5.1916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -0.0372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5501   -1.9892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4118    0.9138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2208    1.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6327   -3.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3086   -0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0555   -2.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    3.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3548    4.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2308   -3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2308   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309   -1.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    1.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3677   -1.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    0.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8279   -3.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    1.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6003   -3.8108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -1.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -1.4422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983   -3.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2264   -3.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -1.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077   -0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424   -0.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7578    5.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0968   -5.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
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  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
 24  5  1  6  0  0  0
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 26  7  1  6  0  0  0
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 13 37  2  0  0  0  0
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 22 65  1  0  0  0  0
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 23 67  1  0  0  0  0
 24 26  1  0  0  0  0
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 27 31  1  0  0  0  0
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 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
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 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 38  2  0  0  0  0
 34 58  1  0  0  0  0
 35 39  2  0  0  0  0
 35 59  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
44415752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAMAAAAAAAAAAAAAAAAAASJAAAAgQAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26N6O15P2/c19-9-1-3-23(17(29)21-9)15-13(27)11(25)7(37-15)5-35-40(31,32)39-41(33,34)36-6-8-12(26)14(28)16(38-8)24-4-2-10(20)22-18(24)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H2,19,21,29)(H2,20,22,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FAEUSGDAGWUSHR-YTVXJRITSA-N

> <PUBCHEM_XLOGP3_AA>
-7.6

> <PUBCHEM_EXACT_MASS>
628.09313814

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26N6O15P2

> <PUBCHEM_MOLECULAR_WEIGHT>
628.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=NC4=O)N)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)OC[C@H]3[C@@H]([C@@H]([C@H](O3)N4C=CC(=NC4=O)N)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
319

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
628.09313814

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
30  18  5
18  34  8
18  36  8
31  19  5
19  35  8
19  37  8
20  36  8
20  40  8
21  37  8
21  41  8
28  32  5
29  33  5
34  38  8
35  39  8
38  40  8
39  41  8
24  5  6
25  6  6
26  7  6
27  8  6

$$$$