
 CHEMBL3261368

 67 69  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0
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  2  3  1  0  0  0
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M  CHG  2  40   1  42  -1
M  END

>  <Chemical Name>
CHEMBL3261368

>  <PubChem CID>
90656219

>  <Formula>
C18H25N4O17P3

>  <Molecular Weight>
662.330000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[3-(4-nitrophenyl)propoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1=CC(=CC=C1CCCONC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC(=CC=C1CCCONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H25N4O17P3/c23-15-13(10-36-41(31,32)39-42(33,34)38-40(28,29)30)37-17(16(15)24)21-8-7-14(19-18(21)25)20-35-9-1-2-11-3-5-12(6-4-11)22(26)27/h3-8,13,15-17,23-24H,1-2,9-10H2,(H,31,32)(H,33,34)(H,19,20,25)(H2,28,29,30)/t13-,15-,16-,17-/m1/s1

>  <InChI Key>
FDWSSYHSADJRQV-MWQQHZPXSA-N

