72J

7-(N-(10-hydroxydecanoyl)-aminopentenyl)-7-deaza-2'-dATP

Created: 2016-08-16
Last modified:  2016-12-14

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count92
Chiral Atom Count3
Bond Count94
Aromatic Bond Count10
2D diagram of 72J
Toggle HydrogenToggle Labels

Chemical Component Summary

Name7-(N-(10-hydroxydecanoyl)-aminopentenyl)-7-deaza-2'-dATP
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[(~{E})-5-(10-oxidanyldecanoylamino)pent-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC26 H44 N5 O14 P3
Molecular Weight743.574
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Nc1ncnc2n(cc(C=CCCCNC(=O)CCCCCCCCCO)c12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
SMILESOpenEye OEToolkits2.0.5c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C=CCCCNC(=O)CCCCCCCCCO
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cc(/C=C/CCCNC(=O)CCCCCCCCCO)c12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
Canonical SMILESOpenEye OEToolkits2.0.5 c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)/C=C/CCCNC(=O)CCCCCCCCCO
InChIInChI1.03 InChI=1S/C26H44N5O14P3/c27-25-24-19(11-7-6-9-13-28-22(34)12-8-4-2-1-3-5-10-14-32)16-31(26(24)30-18-29-25)23-15-20(33)21(43-23)17-42-47(38,39)45-48(40,41)44-46(35,36)37/h7,11,16,18,20-21,23,32-33H,1-6,8-10,12-15,17H2,(H,28,34)(H,38,39)(H,40,41)(H2,27,29,30)(H2,35,36,37)/b11-7+/t20-,21+,23+/m0/s1
InChIKeyInChI1.03 KGSINQKQGHRQNT-MNMHHJAXSA-N

Related Resource References

Resource NameReference
PubChem 122706719