TXA

threonylcarbamoyladenylate

Created:2012-03-07
Last modified:  2012-03-07

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count6
Bond Count56
Aromatic Bond Count10
2D diagram of TXA
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Chemical Component Summary

Namethreonylcarbamoyladenylate
Systematic Name (OpenEye OEToolkits)(2S,3R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxycarbonylamino]-3-oxidanyl-butanoic acid
FormulaC15 H21 N6 O11 P
Molecular Weight492.335
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C
SMILESCACTVS3.370C[CH](O)[CH](NC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C(C(=O)O)NC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O
Canonical SMILESCACTVS3.370 C[C@@H](O)[C@H](NC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]([C@@H](C(=O)O)NC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O
InChIInChI1.03 InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1
InChIKeyInChI1.03 GHLUPQUHEIJRCU-DWVDDHQFSA-N

Related Resource References

Resource NameReference
PubChem 56835784
ChEBI CHEBI:73687