
 CHEMBL3745863

103104  0  0  0  0  0  0  0  0999 V2000
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 62103  1  0  0  0
M  CHG  8  24  -1  31  -1  58  -1  60  -1  63   1  64   1  65   1  66   1
M  END

>  <Chemical Name>
CHEMBL3745863

>  <PubChem CID>
127040665

>  <Formula>
C27H37ClN10Na4O16P4S4

>  <Molecular Weight>
1137.191000

>  <IUPAC Name>
tetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
28

>  <Canonical SMILES>
CCCSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=S)([O-])OP(=O)(C(P(=O)([O-])OP(=O)(OCC4C(C(C(O4)N5C=NC6=C5N=C(N=C6N)SCCC)O)O)[S-])Cl)[O-])O)O.[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
CCCSC1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)([O-])OP(=O)(C(P(=O)([O-])OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(N=C6N)SCCC)O)O)[S-])Cl)[O-])O)O.[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C27H41ClN10O16P4S4.4Na/c1-3-5-61-26-33-19(29)13-21(35-26)37(9-31-13)23-17(41)15(39)11(51-23)7-49-57(47,59)53-55(43,44)25(28)56(45,46)54-58(48,60)50-8-12-16(40)18(42)24(52-12)38-10-32-14-20(30)34-27(36-22(14)38)62-6-4-2;;;;/h9-12,15-18,23-25,39-42H,3-8H2,1-2H3,(H,43,44)(H,45,46)(H,47,59)(H,48,60)(H2,29,33,35)(H2,30,34,36);;;;/q;4*+1/p-4/t11-,12-,15-,16-,17-,18-,23-,24-,25?,57?,58?;;;;/m1..../s1

>  <InChI Key>
AUFDVOPFMXHZID-GTPVDDEVSA-J

