
 MRS2768

 63 65  0  0  0  0  0  0  0  0999 V2000
    8.3528    2.6504   -0.9796 C   0  0  0  0  0
    8.4491    1.4107   -1.8550 C   0  0  0  0  0
    9.8467    1.0609   -2.3670 C   0  0  0  0  0
    9.6795   -0.4152   -2.7670 C   0  0  0  0  0
    8.5729   -0.9363   -1.9980 O   0  0  0  0  0
    8.0435    0.1177   -1.1580 C   0  0  0  0  0
    6.5369   -0.0753   -0.9867 C   0  0  0  0  0
    6.2666   -1.2644   -0.2439 O   0  0  0  0  0
    6.2611   -2.6662   -1.0282 P   0  0  0  0  0
    5.6383   -2.6293   -2.3858 O   0  0  0  0  0
    7.7967   -3.1069   -1.0629 O   0  0  0  0  0
    5.6253   -3.6921   -0.0068 O   0  0  0  0  0
    5.9800   -3.9806    1.5048 P   0  0  0  0  0
    5.3315   -5.2059    2.0621 O   0  0  0  0  0
    7.5734   -4.1240    1.5571 O   0  0  0  0  0
    5.7204   -2.6581    2.3358 O   0  0  0  0  0
    4.3087   -1.9735    2.5107 P   0  0  0  0  0
    3.6118   -1.5683    1.2507 O   0  0  0  0  0
    3.4471   -3.0135    3.3659 O   0  0  0  0  0
    4.5096   -0.7747    3.5273 O   0  0  0  0  0
    5.0890    0.6270    3.0468 P   0  0  0  0  0
    6.3986    0.5764    2.3297 O   0  0  0  0  0
    3.8925    1.1964    2.1379 O   0  0  0  0  0
    5.0335    1.5020    4.3913 O   0  0  0  0  0
    5.4026    2.8112    4.4870 C   0  0  0  0  0
    5.7527    3.2578    5.7621 C   0  0  0  0  0
    6.1338    4.5846    5.9601 C   0  0  0  0  0
    6.1521    5.4691    4.8834 C   0  0  0  0  0
    5.7902    5.0254    3.6115 C   0  0  0  0  0
    5.4166    3.6947    3.4112 C   0  0  0  0  0
    9.4496   -0.6374   -4.1953 N   0  0  0  0  0
    8.2509   -1.1213   -4.6890 C   0  0  0  0  0
    8.0841   -1.4240   -5.9798 C   0  0  0  0  0
    9.2075   -1.2319   -6.9070 C   0  0  0  0  0
    9.1132   -1.5332   -8.0910 O   0  0  0  0  0
   10.3393   -0.7059   -6.3595 N   0  0  0  0  0
   10.5439   -0.4354   -5.0333 C   0  0  0  0  0
   11.6429   -0.0475   -4.6405 O   0  0  0  0  0
   10.9539    1.1955   -1.3130 C   0  0  0  0  0
    7.3064    2.9037   -0.7817 H   0  0  0  0  0
    8.8149    3.5104   -1.4760 H   0  0  0  0  0
    8.8453    2.5083   -0.0124 H   0  0  0  0  0
    7.8069    1.5631   -2.7341 H   0  0  0  0  0
   10.1185    1.6964   -3.2172 H   0  0  0  0  0
   10.5620   -1.0069   -2.4930 H   0  0  0  0  0
    8.5296    0.0110   -0.1809 H   0  0  0  0  0
    6.0297   -0.1276   -1.9559 H   0  0  0  0  0
    6.1025    0.7611   -0.4311 H   0  0  0  0  0
    8.3036   -2.4865   -1.6303 H   0  0  0  0  0
    7.8542   -5.0534    1.4752 H   0  0  0  0  0
    2.5894   -3.2233    2.9507 H   0  0  0  0  0
    3.7978    0.6966    1.3005 H   0  0  0  0  0
    5.7350    2.5701    6.6036 H   0  0  0  0  0
    6.4140    4.9272    6.9526 H   0  0  0  0  0
    6.4436    6.5052    5.0356 H   0  0  0  0  0
    5.7934    5.7186    2.7743 H   0  0  0  0  0
    5.1262    3.3821    2.4139 H   0  0  0  0  0
    7.4305   -1.2759   -3.9954 H   0  0  0  0  0
    7.1628   -1.8264   -6.3795 H   0  0  0  0  0
   11.1302   -0.5829   -6.9734 H   0  0  0  0  0
   10.7349    0.6197   -0.4076 H   0  0  0  0  0
   11.0984    2.2405   -1.0230 H   0  0  0  0  0
   11.9070    0.8306   -1.7104 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 31 32  1  0  0  0
 31 37  1  0  0  0
 32 33  2  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 36 60  1  0  0  0
 37 38  2  0  0  0
 39 61  1  0  0  0
 39 62  1  0  0  0
 39 63  1  0  0  0
M  END

>  <Chemical Name>
MRS2768

>  <PubChem CID>
73755072

>  <Formula>
C17H24N2O16P4

>  <Molecular Weight>
636.272000

>  <IUPAC Name>
[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC1C(C(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC2=CC=CC=C2)N3C=CC(=O)NC3=O)C

>  <Isomeric SMILES>
C[C@H]1[C@H]([C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC2=CC=CC=C2)N3C=CC(=O)NC3=O)C

>  <InChI Std. ID>
InChI=1S/C17H24N2O16P4/c1-11-12(2)16(19-9-8-15(20)18-17(19)21)31-14(11)10-30-36(22,23)33-38(26,27)35-39(28,29)34-37(24,25)32-13-6-4-3-5-7-13/h3-9,11-12,14,16H,10H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,18,20,21)/t11-,12+,14+,16+/m0/s1

>  <InChI Key>
ACRDMMYBLHHSSD-KLZCAUPSSA-N

