DLL

5'-O-[HYDROXY(PHENYLACETYL)PHOSPHORYL]ADENOSINE

Created:2010-12-15
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count4
Bond Count55
Aromatic Bond Count16
2D diagram of DLL

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Chemical Component Summary

Name5'-O-[HYDROXY(PHENYLACETYL)PHOSPHORYL]ADENOSINE
Systematic Name (OpenEye OEToolkits)[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 2-phenylethanoate
FormulaC18 H20 N5 O8 P
Molecular Weight465.354
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)Cc4ccccc4)[CH](O)[CH]3O
SMILESOpenEye OEToolkits1.6.1c1ccc(cc1)CC(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILESCACTVS3.352 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)Cc4ccccc4)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits1.6.1 c1ccc(cc1)CC(=O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChIInChI1.03 InChI=1S/C18H20N5O8P/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)6-10-4-2-1-3-5-10/h1-5,8-9,11,14-15,18,25-26H,6-7H2,(H,27,28)(H2,19,20,21)/t11-,14-,15-,18-/m1/s1
InChIKeyInChI1.03 VUKDZGAUWUDQRZ-XKLVTHTNSA-N

Related Resource References

Resource NameReference
PubChem 50909902