
 CHEMBL523850

 44 45  0  0  0  0  0  0  0  0999 V2000
    1.0956    0.3127    3.2267 C   0  0  0  0  0
    1.5412    1.1286    2.2713 C   0  0  0  0  0
    0.8188    1.3735    1.1185 N   0  0  0  0  0
   -0.4072    0.7619    0.8893 C   0  0  0  0  0
   -1.0635    0.8967   -0.1419 O   0  0  0  0  0
   -0.8688   -0.0445    1.8981 N   0  0  0  0  0
   -0.2064   -0.3429    3.0512 C   0  0  0  0  0
   -0.6473   -1.1142    3.8954 O   0  0  0  0  0
    1.3260    2.2563    0.0654 C   0  0  0  0  0
    0.4139    3.4646   -0.2754 C   0  0  0  0  0
    1.4472    4.5018   -0.6786 C   0  0  0  0  0
    2.5353    4.2211    0.3701 C   0  0  0  0  0
    2.6340    2.7863    0.4052 O   0  0  0  0  0
    3.9064    4.7835    0.1452 C   0  0  0  0  0
    4.2213    5.8212   -0.6517 C   0  0  0  0  0
    5.8362    6.4000   -0.9554 P   0  0  0  0  0
    6.1563    7.4786   -1.9441 O   0  0  0  0  0
    6.3626    6.8799    0.4934 O   0  0  0  0  0
    6.7634    5.1150   -1.1501 O   0  0  0  0  0
    6.5871    4.0385   -2.3007 P   0  0  0  0  0
    5.2011    3.5481   -2.5654 O   0  0  0  0  0
    7.2007    4.7561   -3.5947 O   0  0  0  0  0
    7.6688    2.9096   -2.0159 O   0  0  0  0  0
    7.7058    2.0785   -0.6726 P   0  0  0  0  0
    7.7482    2.8283    0.6119 O   0  0  0  0  0
    6.5906    0.9500   -0.7847 O   0  0  0  0  0
    9.0161    1.1717   -0.8263 O   0  0  0  0  0
    1.8683    4.2490   -2.0262 O   0  0  0  0  0
   -0.3130    3.9528    0.8630 O   0  0  0  0  0
    1.6516    0.1009    4.1310 H   0  0  0  0  0
    2.5032    1.6207    2.3807 H   0  0  0  0  0
   -1.7575   -0.4943    1.7494 H   0  0  0  0  0
    1.4718    1.6463   -0.8349 H   0  0  0  0  0
   -0.2979    3.2146   -1.0689 H   0  0  0  0  0
    1.0745    5.5290   -0.6162 H   0  0  0  0  0
    2.2012    4.5403    1.3658 H   0  0  0  0  0
    4.7080    4.2837    0.6900 H   0  0  0  0  0
    3.4387    6.3457   -1.1879 H   0  0  0  0  0
    7.2313    7.3162    0.4179 H   0  0  0  0  0
    6.7889    4.4324   -4.4174 H   0  0  0  0  0
    6.8632    0.2325   -1.3846 H   0  0  0  0  0
    9.7256    1.5130   -0.2473 H   0  0  0  0  0
    2.7398    3.8006   -2.0055 H   0  0  0  0  0
   -1.0814    4.4404    0.5148 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 36  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 41  1  0  0  0
 27 42  1  0  0  0
 28 43  1  0  0  0
 29 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL523850

>  <PubChem CID>
44219764

>  <Formula>
C10H15N2O14P3

>  <Molecular Weight>
480.151000

>  <IUPAC Name>
[(E)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

>  <XlogP>
-6.1

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)C=CP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)/C=C/P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C10H15N2O14P3/c13-6-1-3-12(10(16)11-6)9-8(15)7(14)5(24-9)2-4-27(17,18)25-29(22,23)26-28(19,20)21/h1-5,7-9,14-15H,(H,17,18)(H,22,23)(H,11,13,16)(H2,19,20,21)/b4-2+/t5-,7-,8-,9-/m1/s1

>  <InChI Key>
BVUTWBNYZGKPJY-LNFZUNPYSA-N

