46874114
  -OEChem-05052423062D

 65 68  0     1  0  0  0  0  0999 V2000
    6.8909   -1.3958    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.4732   -2.1002    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0298    1.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7192   -3.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -0.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1433   -0.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2713   -1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -0.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4677   -1.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -2.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    2.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6327   -5.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -0.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -3.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -1.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -1.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    5.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0968   -5.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.6566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4988   -3.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    4.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3648   -5.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    0.1178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118    1.0688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5501   -1.8342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7208    0.1178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5282   -2.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0501   -2.7002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2208    1.6566    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6327   -3.0366    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3086   -0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0555   -2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    3.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    3.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4988   -4.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3648   -3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2308   -3.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    4.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2308   -4.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    1.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309   -1.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    0.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3677   -1.4432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8279   -3.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    1.9381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6003   -3.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -0.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -1.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983   -3.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2264   -3.4007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -1.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077   -0.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424   -0.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3648   -2.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    4.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    4.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3648   -5.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7677   -3.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -3.4592    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
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
 24  5  1  1  0  0  0
  5 54  1  0  0  0  0
 25  6  1  1  0  0  0
  6 55  1  0  0  0  0
 26  7  1  6  0  0  0
  7 56  1  0  0  0  0
 28  8  1  6  0  0  0
  8 57  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 34  2  0  0  0  0
 13 36  2  0  0  0  0
 14 64  1  0  0  0  0
 15 65  1  0  0  0  0
 18 40  2  0  0  0  0
 19 41  2  0  0  0  0
 20 30  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 31  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 34  1  0  0  0  0
 22 40  1  0  0  0  0
 22 60  1  0  0  0  0
 23 36  1  0  0  0  0
 23 41  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 30  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 32  1  6  0  0  0
 27 45  1  0  0  0  0
 28 31  1  0  0  0  0
 28 46  1  0  0  0  0
 29 33  1  1  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 35 38  2  0  0  0  0
 35 58  1  0  0  0  0
 37 39  2  0  0  0  0
 37 59  1  0  0  0  0
 38 40  1  0  0  0  0
 38 61  1  0  0  0  0
 39 41  1  0  0  0  0
 39 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46874114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vgMAAAAAAAAAAAAAAAAAASJAAAAgQAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAAPABxCIQCFWUICAAAAAAgAIAAAIAECDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2S,3R,4S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(2,4-dioxo-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-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>R</I>,3<I>S</I>,4<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N4O17P2/c23-9-1-3-21(17(29)19-9)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)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,19,23,29)(H,20,24,30)/t7-,8+,11-,12+,13-,14+,15?,16?

> <PUBCHEM_IUPAC_INCHIKEY>
NYKBJLRPFUFPAX-ZIXQWJLSSA-N

> <PUBCHEM_XLOGP3_AA>
-6.9

> <PUBCHEM_EXACT_MASS>
630.06116931

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24N4O17P2

> <PUBCHEM_MOLECULAR_WEIGHT>
630.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)NC1=O)C2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]3[C@@H]([C@@H](C(O3)N4C=CC(=O)NC4=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
301

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
630.06116931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  20  3
20  34  8
20  35  8
31  21  3
21  36  8
21  37  8
22  34  8
22  40  8
23  36  8
23  41  8
27  32  6
29  33  5
35  38  8
37  39  8
38  40  8
39  41  8
24  5  5
25  6  5
26  7  6
28  8  6

$$$$