sodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate

C11H18NNaO9 — CID 102060492

IUPACsodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate
SMILESC/C([O-])=N\[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O.[Na+]
InChIInChI=1S/C11H19NO9.Na/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);/q;+1/p-1/t5-,6+,7+,8+,9+,11-;/m0./s1
InChIKeyQKFTYFYIYXTFBX-BKSOAOGQSA-M
MW331.25 g/mol
LogP-7.23
Rot. Bonds5

About sodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate

sodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate (PubChem CID 102060492) has the molecular formula C11H18NNaO9 and a molecular weight of 331.25 g/mol. Its IUPAC name is sodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate.

Molecular Properties

Compound Namesodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate
PubChem CID102060492
Molecular FormulaC11H18NNaO9
Molecular Weight331.25 g/mol
Exact Mass331.09
IUPAC Namesodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate
SMILESC/C([O-])=N\[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O.[Na+]
InChIInChI=1S/C11H19NO9.Na/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);/q;+1/p-1/t5-,6+,7+,8+,9+,11-;/m0./s1
InChIKeyQKFTYFYIYXTFBX-BKSOAOGQSA-M
XLogP-7.23
TPSA183.10 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.25
LogP ≤ 5-7.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

disodium;N-[(2R,3R,4S,6S)-6-carboxy-2-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(1-oxidoethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,6-dihydroxyoxan-3-yl]ethanimidate
CID 102398341
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(4S,5R,6R)-2,4-dihydroxy-5-(hydroxyamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 140975112
(5R,6S)-5-amino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59331138
sodium N-[(2R,3R,4S,6S)-6-carboxy-4-hydroxy-6-(4-nitrophenoxy)-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate
CID 102330520
(5R,6S)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59331135

Frequently Asked Questions

What is the IUPAC name of sodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate?
The IUPAC name of sodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate (CID 102060492) is sodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate.
What is the SMILES notation for sodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate?
The canonical SMILES for sodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate is C/C([O-])=N\[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O.[Na+].
What is the InChIKey of sodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate?
The InChIKey is QKFTYFYIYXTFBX-BKSOAOGQSA-M. The full InChI is InChI=1S/C11H19NO9.Na/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);/q;+1/p-1/t5-,6+,7+,8+,9+,11-;/m0./s1.
What are the key properties of sodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate?
sodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate has a molecular weight of 331.25 g/mol, XLogP of -7.23, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanimidate is sourced from PubChem (CID 102060492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).