(2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C12H17N2O5+ — CID 174148579

IUPAC(2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNC1OC1c1ccc[n+]([C@@H]2O[C@H](CO)C(O)C2O)c1
InChIInChI=1S/C12H17N2O5/c13-11-10(19-11)6-2-1-3-14(4-6)12-9(17)8(16)7(5-15)18-12/h1-4,7-12,15-17H,5,13H2/q+1/t7-,8?,9?,10?,11?,12-/m1/s1
InChIKeyMJHIQWYIMNUFFX-FZOZPCPUSA-N
MW269.28 g/mol
LogP-2.06
Rot. Bonds3

About (2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 174148579) has the molecular formula C12H17N2O5+ and a molecular weight of 269.28 g/mol. Its IUPAC name is (2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID174148579
Molecular FormulaC12H17N2O5+
Molecular Weight269.28 g/mol
Exact Mass269.11
IUPAC Name(2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNC1OC1c1ccc[n+]([C@@H]2O[C@H](CO)C(O)C2O)c1
InChIInChI=1S/C12H17N2O5/c13-11-10(19-11)6-2-1-3-14(4-6)12-9(17)8(16)7(5-15)18-12/h1-4,7-12,15-17H,5,13H2/q+1/t7-,8?,9?,10?,11?,12-/m1/s1
InChIKeyMJHIQWYIMNUFFX-FZOZPCPUSA-N
XLogP-2.06
TPSA112.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 147050516
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 59148232
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride
CID 158526570
(3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol
CID 71751010
2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol
CID 74603526
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide
CID 174476280
heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 170058849
1-[(2S,3R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 68920747
1-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide
CID 168818578
5-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-2-oxoethyl]-2-methylisoindole-1,3-dione
CID 167691822
2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate
CID 156638709
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 174148579) is (2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is NC1OC1c1ccc[n+]([C@@H]2O[C@H](CO)C(O)C2O)c1.
What is the InChIKey of (2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MJHIQWYIMNUFFX-FZOZPCPUSA-N. The full InChI is InChI=1S/C12H17N2O5/c13-11-10(19-11)6-2-1-3-14(4-6)12-9(17)8(16)7(5-15)18-12/h1-4,7-12,15-17H,5,13H2/q+1/t7-,8?,9?,10?,11?,12-/m1/s1.
What are the key properties of (2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 269.28 g/mol, XLogP of -2.06, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 174148579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).