
 CHEMBL1084612

 76 77  0  0  0  0  0  0  0  0999 V2000
    1.8822    0.3907    2.5442 C   0  0  0  0  0
    3.3309    0.8709    2.5054 C   0  0  0  0  0
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    2.7297   -0.5021   -0.6098 H   0  0  0  0  0
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    7.5207   -6.8713   -0.8609 H   0  0  0  0  0
    9.7519   -6.3171   -0.6970 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1084612

>  <PubChem CID>
46831685

>  <Formula>
C22H36N4O12P2

>  <Molecular Weight>
610.494000

>  <IUPAC Name>
N,N-diethylethanamine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCN(CC)CC.C1=CC=C(C=C1)CONC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
CCN(CC)CC.C1=CC=C(C=C1)CONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C16H21N3O12P2.C6H15N/c20-13-11(9-29-33(26,27)31-32(23,24)25)30-15(14(13)21)19-7-6-12(17-16(19)22)18-28-8-10-4-2-1-3-5-10;1-4-7(5-2)6-3/h1-7,11,13-15,20-21H,8-9H2,(H,26,27)(H,17,18,22)(H2,23,24,25);4-6H2,1-3H3/t11-,13-,14-,15-;/m1./s1

>  <InChI Key>
AEIHJAGESPJDDO-MOAMTLHQSA-N

