22833553
  -OEChem-05302104302D

 70 71  0     1  0  0  0  0  0999 V2000
    5.1223   -1.2946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734   -1.0855    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.0558   -1.7900    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    1.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156   -0.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    1.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -0.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290   -2.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358   -0.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -4.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -1.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5354    2.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0612   -1.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2825   -0.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644   -1.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034    5.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1615   -5.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3316   -4.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0503   -1.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603   -2.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034    2.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694    4.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303   -3.2262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    0.4280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9943    1.3790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3034    0.4280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8034    1.9668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8911   -0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -3.0171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6694    3.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    3.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480   -3.9307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9467   -2.9126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3425   -4.0352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9373    4.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -3.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034    4.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7492   -4.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7438   -5.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1505   -5.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848   -0.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    1.9914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558    2.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3339   -0.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620   -0.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    1.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579   -3.0819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314   -3.8659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004    3.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -2.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591   -4.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004    4.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -4.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162   -3.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124   -5.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5469   -3.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781   -2.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -1.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2177    0.1189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841   -6.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027   -6.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7169   -5.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4147   -2.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267   -3.0367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  2  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
 27  5  1  1  0  0  0
 28  6  1  1  0  0  0
  6 50  1  0  0  0  0
  7 31  1  0  0  0  0
 32  8  1  6  0  0  0
 35 11  1  1  0  0  0
 11 60  1  0  0  0  0
 36 12  1  1  0  0  0
 12 63  1  0  0  0  0
 13 33  2  0  0  0  0
 15 64  1  0  0  0  0
 16 39  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
 20 42  2  0  0  0  0
 21 69  1  0  0  0  0
 22 70  1  0  0  0  0
 30 24  1  6  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 33  1  0  0  0  0
 25 40  1  0  0  0  0
 25 56  1  0  0  0  0
 37 26  1  1  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 29 31  1  6  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 51  1  0  0  0  0
 34 38  2  0  0  0  0
 34 53  1  0  0  0  0
 35 37  1  0  0  0  0
 35 52  1  0  0  0  0
 36 39  1  0  0  0  0
 36 54  1  0  0  0  0
 37 41  1  0  0  0  0
 37 55  1  0  0  0  0
 38 40  1  0  0  0  0
 38 57  1  0  0  0  0
 39 58  1  0  0  0  0
 39 59  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 66  1  0  0  0  0
 43 67  1  0  0  0  0
 43 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22833553

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PgNAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACDzhgAYDAAPABxCIQKFWULCAAAAAAgAIAIGIAECDEB4AgAAOQAAPNyITAMH6/KPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-3-[(1R,2R,3R)-3-amino-1-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4,5-dioxo-hexoxy]sulfonyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-3-[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxysulfonyloxy-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-oxolanyl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxysulfonyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-3-[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxysulfonyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-3-[(2R,3R,4R,5R)-5-azanyl-1,2,4-tris(oxidanyl)-6,7-bis(oxidanylidene)octan-3-yl]oxysulfonyloxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-3-[(1R,2R,3R)-3-amino-1-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4,5-diketo-hexoxy]sulfonyloxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H27N3O20P2S/c1-6(22)11(25)10(18)12(26)14(7(23)4-21)38-43(34,35)39-15-8(5-36-42(32,33)40-41(29,30)31)37-16(13(15)27)20-3-2-9(24)19-17(20)28/h2-3,7-8,10,12-16,21,23,26-27H,4-5,18H2,1H3,(H,32,33)(H,19,24,28)(H2,29,30,31)/t7-,8-,10+,12-,13-,14+,15-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MVHRGUAARHOHCJ-JANKDUHBSA-N

> <PUBCHEM_XLOGP3_AA>
-10.5

> <PUBCHEM_EXACT_MASS>
687.03838543

> <PUBCHEM_MOLECULAR_FORMULA>
C17H27N3O20P2S

> <PUBCHEM_MOLECULAR_WEIGHT>
687.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C(=O)C(C(C(C(CO)O)OS(=O)(=O)OC1C(OC(C1O)N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C(=O)[C@@H]([C@H]([C@H]([C@@H](CO)O)OS(=O)(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O)N

> <PUBCHEM_CACTVS_TPSA>
374

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
687.03838543

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
35  11  5
36  12  5
30  24  6
24  33  8
24  34  8
25  33  8
25  40  8
37  26  5
29  31  6
34  38  8
38  40  8
27  5  5
28  6  5
32  8  6

$$$$
