1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate

C13H19NO7 — CID 10946538

IUPAC1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate
SMILESC[n+]1cc([O-])ccc1CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H19NO7/c1-14-4-8(16)3-2-7(14)6-20-13-12(19)11(18)10(17)9(5-15)21-13/h2-4,9-13,15,17-19H,5-6H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyGASSRGGTTHYRNB-LBELIVKGSA-N
MW301.30 g/mol
LogP-3.10
Rot. Bonds4

About 1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate

1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate (PubChem CID 10946538) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate.

Molecular Properties

Compound Name1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate
PubChem CID10946538
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate
SMILESC[n+]1cc([O-])ccc1CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H19NO7/c1-14-4-8(16)3-2-7(14)6-20-13-12(19)11(18)10(17)9(5-15)21-13/h2-4,9-13,15,17-19H,5-6H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyGASSRGGTTHYRNB-LBELIVKGSA-N
XLogP-3.10
TPSA126.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-3.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2R,3R,4S,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol;phenol
CID 174963793
(2R,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121419897
(3R,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167273002
(2S,3S,4S,5S,6S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91694274
(2R,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67410978
(4S,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160607316
(2R,3S,5S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121297517

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate?
The IUPAC name of 1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate (CID 10946538) is 1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate.
What is the SMILES notation for 1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate?
The canonical SMILES for 1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate is C[n+]1cc([O-])ccc1CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate?
The InChIKey is GASSRGGTTHYRNB-LBELIVKGSA-N. The full InChI is InChI=1S/C13H19NO7/c1-14-4-8(16)3-2-7(14)6-20-13-12(19)11(18)10(17)9(5-15)21-13/h2-4,9-13,15,17-19H,5-6H2,1H3/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of 1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate?
1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate has a molecular weight of 301.30 g/mol, XLogP of -3.10, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyridin-1-ium-3-olate is sourced from PubChem (CID 10946538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).