9DX

(2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid

Created: 2009-01-20
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count5
Bond Count37
Aromatic Bond Count0
2D diagram of 9DX
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Chemical Component Summary

Name(2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
FormulaC11 H17 N O7
Molecular Weight275.255
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(N)CC2(OC1C(OCCC1O)C2)C(=O)O
SMILESCACTVS3.341N[CH](C[C]1(C[CH]2OCC[CH](O)[CH]2O1)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.5.0C1COC2CC(OC2C1O)(CC(C(=O)O)N)C(=O)O
Canonical SMILESCACTVS3.341 N[C@@H](C[C@@]1(C[C@H]2OCC[C@@H](O)[C@H]2O1)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C1CO[C@@H]2C[C@](O[C@@H]2[C@@H]1O)(C[C@@H](C(=O)O)N)C(=O)O
InChIInChI1.03 InChI=1S/C11H17NO7/c12-5(9(14)15)3-11(10(16)17)4-7-8(19-11)6(13)1-2-18-7/h5-8,13H,1-4,12H2,(H,14,15)(H,16,17)/t5-,6+,7+,8+,11+/m0/s1
InChIKeyInChI1.03 KHYCZTHJICFSLU-XMURUDDGSA-N

Related Resource References

Resource NameReference
PubChem 11572629