11852357
  -OEChem-05072422552D

 65 68  0     1  0  0  0  0  0999 V2000
    3.5617    0.4482    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.9129    0.6573    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    3.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -3.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    1.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    3.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -0.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087   -1.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361   -3.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251    1.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    0.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753    0.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    4.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -4.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006   -0.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7219    1.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1038    0.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    7.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -7.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    4.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -4.7752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    6.2096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -6.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428    2.1708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338    3.1218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7428    2.1708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2428    3.7096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7874   -2.1879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7656   -2.3958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8701   -3.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9565   -3.7970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3306    1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -5.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    6.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -6.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    6.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -6.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    2.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368    3.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551    2.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    3.9911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -2.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -2.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -4.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -3.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733    1.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014    0.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -0.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -1.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    3.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -1.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730   -3.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    4.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814   -5.2527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457    6.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    6.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -6.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172   -0.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571    1.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
 24  5  1  1  0  0  0
 25  6  1  1  0  0  0
  6 54  1  0  0  0  0
  7 33  1  0  0  0  0
 29  8  1  1  0  0  0
  8 55  1  0  0  0  0
 30  9  1  1  0  0  0
  9 56  1  0  0  0  0
 10 32  1  0  0  0  0
 11 61  1  0  0  0  0
 13 34  2  0  0  0  0
 14 36  2  0  0  0  0
 15 64  1  0  0  0  0
 16 65  1  0  0  0  0
 18 40  2  0  0  0  0
 19 41  2  0  0  0  0
 27 20  1  6  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 31 21  1  6  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 59  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 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 32  1  6  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  6  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  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 57  1  0  0  0  0
 37 39  2  0  0  0  0
 37 58  1  0  0  0  0
 38 40  1  0  0  0  0
 38 60  1  0  0  0  0
 39 41  1  0  0  0  0
 39 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11852357

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vgMAAAAAAAAAAAAAAAAAASJAAAAgQAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAAPABxCIQCFWUICAAAAAAgAIAAAIAECDEAIAgAAOQAAPFyITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl [(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(phosphonooxymethyl)-3-oxolanyl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N4O17P2/c23-9-1-3-21(17(28)19-9)15-12(26)11(25)7(37-15)5-36-41(33,34)39-14-8(6-35-40(30,31)32)38-16(13(14)27)22-4-2-10(24)20-18(22)29/h1-4,7-8,11-16,25-27H,5-6H2,(H,33,34)(H,19,23,28)(H,20,24,29)(H2,30,31,32)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DBKDQVLNTUFFMX-NCOIDOBVSA-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)OC3C(OC(C3O)N4C=CC(=O)NC4=O)COP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=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>
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>
27  20  6
20  34  8
20  35  8
31  21  6
21  36  8
21  37  8
22  34  8
22  40  8
23  36  8
23  41  8
26  32  6
28  33  6
35  38  8
37  39  8
38  40  8
39  41  8
24  5  5
25  6  5
29  8  5
30  9  5

$$$$