
 CHEMBL1957448

 83 83  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1957448

>  <PubChem CID>
70685173

>  <Formula>
C24H47N4O7P

>  <Molecular Weight>
534.635000

>  <IUPAC Name>
N,N-diethylethanamine;2-[(1S,2R,3S,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCN(CC)CC.CCN(CC)CC.C1C2C1(C(C(C2N3C=CC(=O)NC3=O)O)O)CCP(=O)(O)O

>  <Isomeric SMILES>
CCN(CC)CC.CCN(CC)CC.C1[C@H]2[C@@]1([C@H]([C@H]([C@@H]2N3C=CC(=O)NC3=O)O)O)CCP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C12H17N2O7P.2C6H15N/c15-7-1-3-14(11(18)13-7)8-6-5-12(6,10(17)9(8)16)2-4-22(19,20)21;2*1-4-7(5-2)6-3/h1,3,6,8-10,16-17H,2,4-5H2,(H,13,15,18)(H2,19,20,21);2*4-6H2,1-3H3/t6-,8-,9+,10+,12-;;/m1../s1

>  <InChI Key>
FDNCWJGHLRKAEI-KTDYEEOVSA-N

