
 CHEMBL3261379

 96100  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3261379

>  <PubChem CID>
90656231

>  <Formula>
C27H37N5O23P4

>  <Molecular Weight>
923.500000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-phenylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

>  <XlogP>
-6.7

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCONC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=O)NC5=O)O)O)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)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)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C27H37N5O23P4/c33-19-9-11-32(27(39)29-19)25-23(37)21(35)17(52-25)14-50-57(42,43)54-59(46,47)55-58(44,45)53-56(40,41)49-13-16-20(34)22(36)24(51-16)31-10-8-18(28-26(31)38)30-48-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,16-17,20-25,34-37H,4,7,12-14H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,28,30,38)(H,29,33,39)/t16-,17-,20-,21-,22-,23-,24-,25-/m1/s1

>  <InChI Key>
FNDQFKHGGXLPEC-MQCKZRQRSA-N

