0YQ

2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name)

Created: 2012-09-14
Last modified:  2012-11-23

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count4
Bond Count57
Aromatic Bond Count0
2D diagram of 0YQ
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Chemical Component Summary

Name2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name)
Systematic Name (OpenEye OEToolkits)2-[[2-[2-[[(2S,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]carbonylamino]ethylamino]-2-oxidanylidene-ethyl]-(2-hydroxy-2-oxoethyl)amino]ethanoic acid
FormulaC17 H23 N5 O11
Molecular Weight473.391
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CN(CC(=O)O)CC(=O)NCCNC(=O)C2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
SMILESCACTVS3.370O[CH]1[CH](O)[CH](O[CH]1N2C=CC(=O)NC2=O)C(=O)NCCNC(=O)CN(CC(O)=O)CC(O)=O
SMILESOpenEye OEToolkits1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)C(=O)NCCNC(=O)CN(CC(=O)O)CC(=O)O)O)O
Canonical SMILESCACTVS3.370 O[C@@H]1[C@H](O)[C@H](O[C@H]1N2C=CC(=O)NC2=O)C(=O)NCCNC(=O)CN(CC(O)=O)CC(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C(=O)NCCNC(=O)CN(CC(=O)O)CC(=O)O)O)O
InChIInChI1.03 InChI=1S/C17H23N5O11/c23-8-1-4-22(17(32)20-8)16-13(30)12(29)14(33-16)15(31)19-3-2-18-9(24)5-21(6-10(25)26)7-11(27)28/h1,4,12-14,16,29-30H,2-3,5-7H2,(H,18,24)(H,19,31)(H,25,26)(H,27,28)(H,20,23,32)/t12-,13+,14-,16+/m0/s1
InChIKeyInChI1.03 YIXIGZCQDCRABL-KNCOVGOOSA-N

Related Resource References

Resource NameReference
PubChem 70678493