AUL

2'-deoxy-5-{(1E)-5-[(10-hydroxydecanoyl)amino]pent-1-en-1-yl}uridine 5'-(tetrahydrogen triphosphate)

Created:2016-03-17
Last modified:  2016-12-07

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Chemical Details

Formal Charge0
Atom Count88
Chiral Atom Count3
Bond Count89
Aromatic Bond Count0
2D diagram of AUL
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Chemical Component Summary

Name2'-deoxy-5-{(1E)-5-[(10-hydroxydecanoyl)amino]pent-1-en-1-yl}uridine 5'-(tetrahydrogen triphosphate)
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},5~{R})-3-oxidanyl-5-[5-[(~{E})-5-(10-oxidanyldecanoylamino)pent-1-enyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
FormulaC24 H42 N3 O16 P3
Molecular Weight721.522
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(CCCCCCCCCO)NCCC[C@H]=CC=1C(NC(N(C=1)C2OC(C(C2)O)COP(OP(O)(=O)OP(O)(O)=O)(O)=O)=O)=O
SMILESCACTVS3.385OCCCCCCCCCC(=O)NCCCC=CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
SMILESOpenEye OEToolkits2.0.4C1C(C(OC1N2C=C(C(=O)NC2=O)C=CCCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Canonical SMILESCACTVS3.385 OCCCCCCCCCC(=O)NCCC/C=C/C1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
Canonical SMILESOpenEye OEToolkits2.0.4 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/CCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChIInChI1.03 InChI=1S/C24H42N3O16P3/c28-14-10-5-3-1-2-4-8-12-21(30)25-13-9-6-7-11-18-16-27(24(32)26-23(18)31)22-15-19(29)20(41-22)17-40-45(36,37)43-46(38,39)42-44(33,34)35/h7,11,16,19-20,22,28-29H,1-6,8-10,12-15,17H2,(H,25,30)(H,36,37)(H,38,39)(H,26,31,32)(H2,33,34,35)/b11-7+/t19-,20+,22+/m0/s1
InChIKeyInChI1.03 YHNZXWUFXLSXJT-GJAYGDSISA-N

Related Resource References

Resource NameReference
PubChem 122705782