
 CHEMBL448985

 66 68  0  0  0  0  0  0  0  0999 V2000
    6.0100   -5.8283   -3.2406 C   0  0  0  0  0
    5.5060   -4.5935   -3.2070 C   0  0  0  0  0
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    6.7569   10.4239    1.0970 C   0  0  0  0  0
    5.8315   10.1508    2.2850 C   0  0  0  0  0
    5.3633   11.5593    2.6110 C   0  0  0  0  0
    6.6237   12.3943    2.3030 C   0  0  0  0  0
    7.4894   11.6028    1.4698 O   0  0  0  0  0
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    4.1194   -1.9808   -4.0807 H   0  0  0  0  0
    2.6001   -0.4934   -2.3564 H   0  0  0  0  0
    3.4295   -1.3083   -0.3039 H   0  0  0  0  0
    3.8844    1.1878   -0.2555 H   0  0  0  0  0
    5.5532    0.8497   -0.8051 H   0  0  0  0  0
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    9.1687    4.4488    0.8913 H   0  0  0  0  0
    3.8542    5.9524    1.2179 H   0  0  0  0  0
    9.2786    7.3661   -1.5656 H   0  0  0  0  0
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    8.3436    9.0171    1.5871 H   0  0  0  0  0
    6.1523   10.6746    0.2148 H   0  0  0  0  0
    5.0133    9.4767    2.0148 H   0  0  0  0  0
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    5.4309   13.4351    1.2302 H   0  0  0  0  0
    3.4961   11.4731    2.0326 H   0  0  0  0  0
    7.3895   10.0332    3.4895 H   0  0  0  0  0
    3.7697    0.6050   -3.8331 H   0  0  0  0  0
    3.3940   -3.3570   -1.7369 H   0  0  0  0  0
  1  2  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL448985

>  <PubChem CID>
44585516

>  <Formula>
C14H24N2O22P4

>  <Molecular Weight>
696.233000

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

>  <XlogP>
-8.400

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)O)O)O)O)O

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3[C@@H]([C@@H](C(O3)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C14H24N2O22P4/c17-7-1-2-16(14(23)15-7)12-10(20)8(18)5(34-12)3-32-39(24,25)36-41(28,29)38-42(30,31)37-40(26,27)33-4-6-9(19)11(21)13(22)35-6/h1-2,5-6,8-13,18-22H,3-4H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,15,17,23)/t5-,6+,8-,9+,10-,11+,12-,13?/m1/s1

>  <InChI Key>
HPDQGYIGIVCECG-IGZWYBIHSA-N

