TET

URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL-3-FLUORO-2-PHOSPHONOOXY)PROPIONIC ACID

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count12
Bond Count83
Aromatic Bond Count0
2D diagram of TET
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Chemical Component Summary

NameURIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL-3-FLUORO-2-PHOSPHONOOXY)PROPIONIC ACID
Systematic Name (OpenEye OEToolkits)(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-fluoro-2-phosphonooxy-propanoic acid
FormulaC20 H31 F N3 O23 P3
Molecular Weight793.386
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(OC1OC(C(O)C(OC(OP(=O)(O)O)(C(=O)O)CF)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
SMILESCACTVS3.341CC(=O)N[CH]1[CH](O[CH](CO)[CH](O)[CH]1O[C](CF)(O[P](O)(O)=O)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
SMILESOpenEye OEToolkits1.5.0CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(CF)(C(=O)O)OP(=O)(O)O
Canonical SMILESCACTVS3.341 CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@](CF)(O[P](O)(O)=O)C(O)=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O[C@](CF)(C(=O)O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C20H31FN3O23P3/c1-7(26)22-11-15(44-20(6-21,18(31)32)46-48(34,35)36)13(29)8(4-25)43-17(11)45-50(39,40)47-49(37,38)41-5-9-12(28)14(30)16(42-9)24-3-2-10(27)23-19(24)33/h2-3,8-9,11-17,25,28-30H,4-6H2,1H3,(H,22,26)(H,31,32)(H,37,38)(H,39,40)(H,23,27,33)(H2,34,35,36)/t8-,9-,11-,12-,13-,14-,15-,16-,17-,20+/m1/s1
InChIKeyInChI1.03 FUDVRUWZNPQAFR-BVDGEXFOSA-N

Related Resource References

Resource NameReference
PubChem 444127