YLC

5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine

Created: 2013-11-28
Last modified:  2014-03-26

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count5
Bond Count69
Aromatic Bond Count10
2D diagram of YLC
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Chemical Component Summary

Name5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine
Systematic Name (OpenEye OEToolkits)[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2R)-2-azanyl-6-[[(E)-but-2-enoyl]amino]hexanoate
FormulaC20 H30 N7 O9 P
Molecular Weight543.467
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(/C=C/C)NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILESCACTVS3.385CC=CC(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILESOpenEye OEToolkits1.7.6CC=CC(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
Canonical SMILESCACTVS3.385 C\C=C\C(=O)NCCCC[C@@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILESOpenEye OEToolkits1.7.6 C/C=C/C(=O)NCCCC[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
InChIInChI1.03 InChI=1S/C20H30N7O9P/c1-2-5-13(28)23-7-4-3-6-11(21)20(31)36-37(32,33)34-8-12-15(29)16(30)19(35-12)27-10-26-14-17(22)24-9-25-18(14)27/h2,5,9-12,15-16,19,29-30H,3-4,6-8,21H2,1H3,(H,23,28)(H,32,33)(H2,22,24,25)/p-1/b5-2+/t11-,12-,15-,16-,19-/m1/s1
InChIKeyInChI1.03 ILVVVZQSKVIFML-XNGPLBMESA-M

Related Resource References

Resource NameReference
PubChem 73330330