
 CHEMBL1162205

 63 67  0  0  0  0  0  0  0  0999 V2000
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    8.8790    5.2886   -0.4369 N   0  0  0  0  0
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   15.5779    2.5431   -3.3297 F   0  0  0  0  0
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    6.1331   -0.6001   -3.6121 O   0  0  0  0  0
    7.2889   -1.2835   -4.4737 P   0  0  0  0  0
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    3.0839   -1.1436    0.2892 H   0  0  0  0  0
    4.2394   -1.2222   -1.9577 H   0  0  0  0  0
    2.9962    0.5387   -3.8118 H   0  0  0  0  0
    3.6661    2.5878   -1.4339 H   0  0  0  0  0
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    4.5613    4.1103   -0.1118 H   0  0  0  0  0
    6.4558    5.5721    0.5457 H   0  0  0  0  0
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    4.4636   -1.1916   -4.6296 H   0  0  0  0  0
    7.9046    0.6426   -5.1380 H   0  0  0  0  0
    9.0873   -2.0945   -3.6724 H   0  0  0  0  0
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  1 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1162205

>  <PubChem CID>
24801416

>  <Formula>
C24H24FN4O9P

>  <Molecular Weight>
562.447000

>  <IUPAC Name>
[(2R,3aR,4R,6R,6aR)-2-benzyl-4-[4-[(4-fluorophenyl)carbamoylamino]-2-oxopyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC=C(C=C1)CC2OC3C(OC(C3O2)N4C=CC(=NC4=O)NC(=O)NC5=CC=C(C=C5)F)COP(=O)(O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H]2O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=CC(=NC4=O)NC(=O)NC5=CC=C(C=C5)F)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C24H24FN4O9P/c25-15-6-8-16(9-7-15)26-23(30)27-18-10-11-29(24(31)28-18)22-21-20(17(36-22)13-35-39(32,33)34)37-19(38-21)12-14-4-2-1-3-5-14/h1-11,17,19-22H,12-13H2,(H2,32,33,34)(H2,26,27,28,30,31)/t17-,19-,20-,21-,22-/m1/s1

>  <InChI Key>
AIFAKXWKFFQSEN-MSEOUXRUSA-N

