1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione

C12H15NO6 — CID 148778167

IUPAC1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
SMILESC=C[C@]1(CO)O[C@@H](N2C=CC(=O)CC2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15NO6/c1-2-12(6-14)10(18)9(17)11(19-12)13-4-3-7(15)5-8(13)16/h2-4,9-11,14,17-18H,1,5-6H2/t9-,10+,11-,12-/m1/s1
InChIKeyOJTUEWJYZUOAIV-WRWGMCAJSA-N
MW269.25 g/mol
LogP-1.70
Rot. Bonds3

About 1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione

1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione (PubChem CID 148778167) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
PubChem CID148778167
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
SMILESC=C[C@]1(CO)O[C@@H](N2C=CC(=O)CC2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15NO6/c1-2-12(6-14)10(18)9(17)11(19-12)13-4-3-7(15)5-8(13)16/h2-4,9-11,14,17-18H,1,5-6H2/t9-,10+,11-,12-/m1/s1
InChIKeyOJTUEWJYZUOAIV-WRWGMCAJSA-N
XLogP-1.70
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
CID 98044344
1-[(2R,3R,4R,5S)-3-chloro-5-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
CID 161284132
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,5-dimethoxyoxolan-2-yl]pyridine-2,4-dione
CID 134597162
1-[(2S,5S)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118981429
cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 157389916
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 122488489
(3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2,2-bis(hydroxymethyl)-4-methyloxolan-3-ol;(3S,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethenyl-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 159897711
1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione
CID 158127425
1-[(2R,3R,4R,5R)-3-methoxy-4-methyl-5-propan-2-yloxolan-2-yl]pyridine-2,4-dione
CID 157401710
1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 158614342
1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione
CID 158624656
1-[(3aS,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4S,6R,6aR)-4-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aS,4R,6R,6aR)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyridine-2,4-dione;1-[(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
CID 158571341

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione (CID 148778167) is 1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione is C=C[C@]1(CO)O[C@@H](N2C=CC(=O)CC2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
The InChIKey is OJTUEWJYZUOAIV-WRWGMCAJSA-N. The full InChI is InChI=1S/C12H15NO6/c1-2-12(6-14)10(18)9(17)11(19-12)13-4-3-7(15)5-8(13)16/h2-4,9-11,14,17-18H,1,5-6H2/t9-,10+,11-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione has a molecular weight of 269.25 g/mol, XLogP of -1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione is sourced from PubChem (CID 148778167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).