
 CHEMBL1083263

 89 90  0  0  0  0  0  0  0  0999 V2000
    0.7326   -1.7952    2.5463 C   0  0  0  0  0
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    5.4510    0.8412    0.2674 H   0  0  0  0  0
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    3.7254    4.7148   -0.5328 H   0  0  0  0  0
    3.9251    4.1758    1.1299 H   0  0  0  0  0
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    2.0652    6.7867   -1.3284 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1083263

>  <PubChem CID>
46832224

>  <Formula>
C22H42N3O19P3

>  <Molecular Weight>
745.501000

>  <IUPAC Name>
N,N-diethylethanamine;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]methyl]phosphinic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CCN(CC)CC.C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(CP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

>  <Isomeric SMILES>
CCN(CC)CC.C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C16H27N2O19P3.C6H15N/c19-3-6-9(21)11(23)13(25)15(35-6)36-40(31,32)37-39(29,30)5-38(27,28)33-4-7-10(22)12(24)14(34-7)18-2-1-8(20)17-16(18)26;1-4-7(5-2)6-3/h1-2,6-7,9-15,19,21-25H,3-5H2,(H,27,28)(H,29,30)(H,31,32)(H,17,20,26);4-6H2,1-3H3/t6-,7-,9-,10-,11+,12-,13-,14-,15-;/m1./s1

>  <InChI Key>
DTSFQIFRPUYTME-WTCMLTMYSA-N

