(2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde

C11H13FN2O4 — CID 121325167

IUPAC(2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde
SMILES[2H][C@]1(C=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1C
InChIInChI=1S/C11H13FN2O4/c1-6-7(5-15)18-9(11(6,2)12)14-4-3-8(16)13-10(14)17/h3-7,9H,1-2H3,(H,13,16,17)/t6-,7-,9-,11-/m1/s1/i7D
InChIKeyOWECVTHJXAOJBM-KLTDAFPWSA-N
MW257.24 g/mol
LogP-0.00
Rot. Bonds2

About (2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde

(2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde (PubChem CID 121325167) has the molecular formula C11H13FN2O4 and a molecular weight of 257.24 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde
PubChem CID121325167
Molecular FormulaC11H13FN2O4
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name(2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde
SMILES[2H][C@]1(C=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1C
InChIInChI=1S/C11H13FN2O4/c1-6-7(5-15)18-9(11(6,2)12)14-4-3-8(16)13-10(14)17/h3-7,9H,1-2H3,(H,13,16,17)/t6-,7-,9-,11-/m1/s1/i7D
InChIKeyOWECVTHJXAOJBM-KLTDAFPWSA-N
XLogP-0.00
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carboxylic acid
CID 121325170
(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde
CID 118594364
(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde
CID 121314821
1-[(5S)-5-(dihydroxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163855944
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite
CID 144807349
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuterio(113C)methyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58463518
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163602182
1-[(2R,4S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 154999119
1-[(2R,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-4-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 122579815

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde?
The IUPAC name of (2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde (CID 121325167) is (2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde?
The canonical SMILES for (2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde is [2H][C@]1(C=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1C.
What is the InChIKey of (2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde?
The InChIKey is OWECVTHJXAOJBM-KLTDAFPWSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-6-7(5-15)18-9(11(6,2)12)14-4-3-8(16)13-10(14)17/h3-7,9H,1-2H3,(H,13,16,17)/t6-,7-,9-,11-/m1/s1/i7D.
What are the key properties of (2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde?
(2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde has a molecular weight of 257.24 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde is sourced from PubChem (CID 121325167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).