448209
  -OEChem-05302104242D

 72 74  0     1  0  0  0  0  0999 V2000
    9.8413   -0.5161    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.2073    0.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8413   -0.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7535   -2.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    2.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0734    3.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413   -0.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    0.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -0.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9394    0.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8413   -0.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3413   -1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8413   -1.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6714    1.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8413    0.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    3.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754   -1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3413    3.3499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -2.4699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -2.6510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -4.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3413    2.3499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2073    1.8499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4753    1.8499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4753    0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3413    0.3499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0734    2.3499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3413   -1.3822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7535   -0.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9394    1.8499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8025   -0.8822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8025   -1.8822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8413   -0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3413   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8054    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8782    2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9435    1.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753    2.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8647    0.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2632    0.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5364    2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228   -1.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4763    1.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8995   -0.2698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8782    3.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8995   -2.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337   -1.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -1.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0723    2.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2039    2.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4069    2.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6103    3.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477    0.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583    0.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4763    0.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -3.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1513   -1.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0953    4.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753    5.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553    4.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3044   -1.8261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2084    2.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -4.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -4.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  1 15  2  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
 26  3  1  1  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
 24  5  1  6  0  0  0
  5 56  1  0  0  0  0
 27  6  1  6  0  0  0
  6 59  1  0  0  0  0
  7 34  1  0  0  0  0
 29  8  1  6  0  0  0
  8 60  1  0  0  0  0
 31  9  1  6  0  0  0
  9 61  1  0  0  0  0
 30 10  1  1  0  0  0
 10 62  1  0  0  0  0
 11 33  1  0  0  0  0
 11 64  1  0  0  0  0
 12 33  2  0  0  0  0
 13 68  1  0  0  0  0
 14 35  1  0  0  0  0
 14 69  1  0  0  0  0
 16 36  2  0  0  0  0
 17 39  2  0  0  0  0
 22 18  1  1  0  0  0
 18 36  1  0  0  0  0
 18 52  1  0  0  0  0
 32 19  1  1  0  0  0
 19 37  1  0  0  0  0
 19 39  1  0  0  0  0
 20 39  1  0  0  0  0
 20 41  2  0  0  0  0
 21 41  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 23 43  1  1  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 33  1  0  0  0  0
 27 30  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  1  1  0  0  0
 28 48  1  0  0  0  0
 29 31  1  0  0  0  0
 29 49  1  0  0  0  0
 30 35  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
 36 38  1  0  0  0  0
 37 40  2  0  0  0  0
 37 63  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
 40 41  1  0  0  0  0
 40 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vgIAAAAAAAAAAAAAAAAAASAAAAAkQAAAAAAAAAAAAAAAHgAQCCAACDzhgAYDCAPABxCoQCP2fIKAAAEAAgAIAIFYABCTEBIAgAQPQAAHFgKXAAH6+aeQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-acetamido-2-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1<I>R</I>,2<I>R</I>)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TXCIAUNLDRJGJZ-BILDWYJOSA-N

> <PUBCHEM_XLOGP3_AA>
-6.7

> <PUBCHEM_EXACT_MASS>
614.14726791

> <PUBCHEM_MOLECULAR_FORMULA>
C20H31N4O16P

> <PUBCHEM_MOLECULAR_WEIGHT>
614.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O

> <PUBCHEM_CACTVS_TPSA>
321

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
614.14726791

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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  10  5
22  18  5
32  19  5
19  37  8
19  39  8
20  39  8
20  41  8
23  43  5
28  34  5
26  3  5
37  40  8
40  41  8
24  5  6
27  6  6
29  8  6
31  9  6

$$$$
