1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one

C10H11NO5 — CID 167095259

IUPAC1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one
SMILESO=c1ccn([C@@H]2O[C@@H]3C(O)[C@]3(O)[C@H]2O)cc1
InChIInChI=1S/C10H11NO5/c12-5-1-3-11(4-2-5)9-7(14)10(15)6(13)8(10)16-9/h1-4,6-9,13-15H/t6?,7-,8+,9+,10-/m0/s1
InChIKeyADMXNEXYZNDZOW-IFBLZCKPSA-N
MW225.20 g/mol
LogP-1.79
Rot. Bonds1

About 1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one

1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one (PubChem CID 167095259) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one.

Molecular Properties

Compound Name1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one
PubChem CID167095259
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one
SMILESO=c1ccn([C@@H]2O[C@@H]3C(O)[C@]3(O)[C@H]2O)cc1
InChIInChI=1S/C10H11NO5/c12-5-1-3-11(4-2-5)9-7(14)10(15)6(13)8(10)16-9/h1-4,6-9,13-15H/t6?,7-,8+,9+,10-/m0/s1
InChIKeyADMXNEXYZNDZOW-IFBLZCKPSA-N
XLogP-1.79
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one with MolForge

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Related Compounds

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 46876104
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 14331213
1-(2-Deoxypentofuranosyl)pyridin-4(1h)-one
CID 286491
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 14427742
1-[(1S,3R)-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one
CID 166729644
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyridin-4-one
CID 167095305
1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-4H-pyridine-3-carboxamide
CID 173794538
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 5252224
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 14427743

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one?
The IUPAC name of 1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one (CID 167095259) is 1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one.
What is the SMILES notation for 1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one?
The canonical SMILES for 1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one is O=c1ccn([C@@H]2O[C@@H]3C(O)[C@]3(O)[C@H]2O)cc1.
What is the InChIKey of 1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one?
The InChIKey is ADMXNEXYZNDZOW-IFBLZCKPSA-N. The full InChI is InChI=1S/C10H11NO5/c12-5-1-3-11(4-2-5)9-7(14)10(15)6(13)8(10)16-9/h1-4,6-9,13-15H/t6?,7-,8+,9+,10-/m0/s1.
What are the key properties of 1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one?
1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one has a molecular weight of 225.20 g/mol, XLogP of -1.79, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,4R,5S)-4,5,6-trihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyridin-4-one is sourced from PubChem (CID 167095259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).