0L3

7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Created: 2012-02-08
Last modified:  2012-02-08

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Chemical Details

Formal Charge0
Atom Count90
Chiral Atom Count3
Bond Count92
Aromatic Bond Count10
2D diagram of 0L3
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Chemical Component Summary

Name7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)[[(2R,3S,5R)-5-[4-azanyl-5-[5-(10-oxidanyldecanoylamino)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC26 H42 N5 O14 P3
Molecular Weight741.558
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cc(C#CCCCNC(=O)CCCCCCCCCO)c1c(ncnc12)N)CC3O
SMILESCACTVS3.370Nc1ncnc2n(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 OEToolkits1.7.6c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCCCNC(=O)CCCCCCCCCO
Canonical SMILESCACTVS3.370 Nc1ncnc2n(cc(C#CCCCNC(=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 OEToolkits1.7.6 c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCCCNC(=O)CCCCCCCCCO
InChIInChI1.03 InChI=1S/C26H42N5O14P3/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/h16,18,20-21,23,32-33H,1-6,8-10,12-15,17H2,(H,28,34)(H,38,39)(H,40,41)(H2,27,29,30)(H2,35,36,37)/t20-,21+,23+/m0/s1
InChIKeyInChI1.03 JQTQPUSSMXPQMW-QZNHQXDQSA-N

Related Resource References

Resource NameReference
PubChem 56962321