57488511
  -OEChem-05092423322D

 69 72  0     1  0  0  0  0  0999 V2000
    9.4677   -2.4581    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.8909   -1.8581    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.4732   -2.5626    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0298    0.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5446   -2.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5058   -4.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -1.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4623   -2.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -2.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    2.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5723   -3.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -1.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3632   -1.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -3.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1069   -0.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -2.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2659   -1.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    3.6942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8011   -0.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4953    0.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -0.3446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4118    0.6064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7208   -0.3446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208    1.1942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0446   -3.0581    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.7137   -3.8012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6272   -3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5227   -2.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0501   -3.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2169   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0580   -0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9601   -1.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7522   -0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -0.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7069   -2.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1148   -3.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8188   -3.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2337   -3.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3623   -1.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -1.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928   -3.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2209   -3.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9665   -5.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3458   -2.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    4.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    4.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5497   -1.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1387   -3.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -0.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -3.9216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0850    0.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3664    0.8830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  1 15  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  2  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  2  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
 26  6  1  6  0  0  0
  6 57  1  0  0  0  0
 27  7  1  1  0  0  0
  7 58  1  0  0  0  0
 31  8  1  6  0  0  0
  8 59  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 36  2  0  0  0  0
 13 65  1  0  0  0  0
 14 66  1  0  0  0  0
 16 67  1  0  0  0  0
 17 39  2  0  0  0  0
 20 41  2  0  0  0  0
 29 21  1  6  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 33 22  1  1  0  0  0
 22 38  1  0  0  0  0
 22 39  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 39  1  0  0  0  0
 24 43  2  0  0  0  0
 25 43  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 34  1  6  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 31 49  1  0  0  0  0
 32 33  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
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 37 40  2  0  0  0  0
 37 60  1  0  0  0  0
 38 42  2  0  0  0  0
 38 61  1  0  0  0  0
 40 41  1  0  0  0  0
 40 63  1  0  0  0  0
 42 43  1  0  0  0  0
 42 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57488511

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vgMAAAAAAAAAAAAAAAAAASJAAAAgQAAAAAAAAAAAAAAAHgAQCCAICBThgAYBAAPABxCoQCN2dICAAAEAAgAIAAAYAFCDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]phosphinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphinic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphinic acid

> <PUBCHEM_IUPAC_NAME>
[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphinic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-[[[(2R,3R,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]phosphinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26N5O17P3/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(38-13)6-37-42(32,33)43(34,35)40-41(30,31)36-7-10-14(26)15(27)16(39-10)23-4-2-12(25)21-18(23)29/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H2,19,20,28)(H,21,25,29)/t8-,9?,10+,13+,14-,15+,16+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JMJFWNRPDFRRPM-QSIDUXSGSA-N

> <PUBCHEM_XLOGP3_AA>
-7.4

> <PUBCHEM_EXACT_MASS>
677.05365537

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26N5O17P3

> <PUBCHEM_MOLECULAR_WEIGHT>
677.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)P(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H](C(O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)P(=O)(O)OP(=O)(O)OC[C@@H]3[C@@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
327

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
677.05365537

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
29  21  6
21  36  8
21  37  8
33  22  5
22  38  8
22  39  8
23  36  8
23  41  8
24  39  8
24  43  8
28  34  6
30  35  3
37  40  8
38  42  8
40  41  8
42  43  8
26  6  6
27  7  5
31  8  6

$$$$