1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione

C12H17NO7 — CID 134597162

IUPAC1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione
SMILESCO[C@H]1[C@H](N2C=CC(=O)CC2=O)O[C@@](CO)(OC)[C@H]1O
InChIInChI=1S/C12H17NO7/c1-18-9-10(17)12(6-14,19-2)20-11(9)13-4-3-7(15)5-8(13)16/h3-4,9-11,14,17H,5-6H2,1-2H3/t9-,10+,11-,12-/m1/s1
InChIKeyYGGLFCBWNDVIEP-WRWGMCAJSA-N
MW287.27 g/mol
LogP-1.63
Rot. Bonds4

About 1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione

1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione (PubChem CID 134597162) has the molecular formula C12H17NO7 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione
PubChem CID134597162
Molecular FormulaC12H17NO7
Molecular Weight287.27 g/mol
Exact Mass287.10
IUPAC Name1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione
SMILESCO[C@H]1[C@H](N2C=CC(=O)CC2=O)O[C@@](CO)(OC)[C@H]1O
InChIInChI=1S/C12H17NO7/c1-18-9-10(17)12(6-14,19-2)20-11(9)13-4-3-7(15)5-8(13)16/h3-4,9-11,14,17H,5-6H2,1-2H3/t9-,10+,11-,12-/m1/s1
InChIKeyYGGLFCBWNDVIEP-WRWGMCAJSA-N
XLogP-1.63
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione (CID 134597162) is 1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione is CO[C@H]1[C@H](N2C=CC(=O)CC2=O)O[C@@](CO)(OC)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione?
The InChIKey is YGGLFCBWNDVIEP-WRWGMCAJSA-N. The full InChI is InChI=1S/C12H17NO7/c1-18-9-10(17)12(6-14,19-2)20-11(9)13-4-3-7(15)5-8(13)16/h3-4,9-11,14,17H,5-6H2,1-2H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione?
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione has a molecular weight of 287.27 g/mol, XLogP of -1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione is sourced from PubChem (CID 134597162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).