
 CHEMBL1162181

109114  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1162181

>  <PubChem CID>
44457338

>  <Formula>
C34H40N6O25P4

>  <Molecular Weight>
1056.606000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[[[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-(methylamino)benzoate

>  <XlogP>
-3.6

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
27

>  <Canonical SMILES>
CNC1=CC=CC=C1C(=O)OC2C(OC(C2O)N3C=CC(=O)NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=O)NC5=O)OC(=O)C6=CC=CC=C6NC)O

>  <Isomeric SMILES>
CNC1=CC=CC=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=CC(=O)NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4[C@@H]([C@@H]([C@H](O4)N5C=CC(=O)NC5=O)OC(=O)C6=CC=CC=C6NC)O

>  <InChI Std. ID>
InChI=1S/C34H40N6O25P4/c1-35-19-9-5-3-7-17(19)31(45)61-27-22(60-29(26(27)44)39-13-11-23(41)37-33(39)47)16-58-67(51,52)64-69(55,56)65-68(53,54)63-66(49,50)57-15-21-25(43)28(30(59-21)40-14-12-24(42)38-34(40)48)62-32(46)18-8-4-6-10-20(18)36-2/h3-14,21-22,25-30,35-36,43-44H,15-16H2,1-2H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,37,41,47)(H,38,42,48)/t21-,22+,25-,26+,27+,28-,29+,30-/m0/s1

>  <InChI Key>
FVKWBYGJUWZEJD-QGFWSTCBSA-N

