APK

5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY)PHOSPHORYL]ADENOSINE

Created:2006-02-21
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count6
Bond Count59
Aromatic Bond Count10
2D diagram of APK
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Chemical Component Summary

Name5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY)PHOSPHORYL]ADENOSINE
Systematic Name (OpenEye OEToolkits)N-[(5S)-5-amino-6-oxo-hexyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphonamidic acid
FormulaC16 H26 N7 O7 P
Molecular Weight459.394
TypeL-PEPTIDE LINKING

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=CC(N)CCCCNP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILESCACTVS3.341N[CH](CCCCN[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C=O
SMILESOpenEye OEToolkits1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NCCCCC(C=O)N)O)O)O)N
Canonical SMILESCACTVS3.341 N[C@@H](CCCCN[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(NCCCC[C@@H](C=O)N)O)O)O)N
InChIInChI1.03 InChI=1S/C16H26N7O7P/c17-9(5-24)3-1-2-4-22-31(27,28)29-6-10-12(25)13(26)16(30-10)23-8-21-11-14(18)19-7-20-15(11)23/h5,7-10,12-13,16,25-26H,1-4,6,17H2,(H2,18,19,20)(H2,22,27,28)/t9-,10+,12+,13+,16+/m0/s1
InChIKeyInChI1.03 JVYVZNSNEJRNON-UOYPZJKHSA-N

Related Resource References

Resource NameReference
PubChem 49866639