(2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde

C11H13FN2O4 — CID 174114387

IUPAC(2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
SMILESCc1cn([C@@H]2O[C@H](C=O)[C@@H](C)[C@@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C11H13FN2O4/c1-5-3-14(11(17)13-9(5)16)10-8(12)6(2)7(4-15)18-10/h3-4,6-8,10H,1-2H3,(H,13,16,17)/t6-,7-,8+,10-/m1/s1
InChIKeyCACOVBUDJWWALW-BDNRQGISSA-N
MW256.23 g/mol
LogP-0.08
Rot. Bonds2

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

(2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde (PubChem CID 174114387) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is (2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
PubChem CID174114387
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name(2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
SMILESCc1cn([C@@H]2O[C@H](C=O)[C@@H](C)[C@@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C11H13FN2O4/c1-5-3-14(11(17)13-9(5)16)10-8(12)6(2)7(4-15)18-10/h3-4,6-8,10H,1-2H3,(H,13,16,17)/t6-,7-,8+,10-/m1/s1
InChIKeyCACOVBUDJWWALW-BDNRQGISSA-N
XLogP-0.08
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 5-0.08
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

(5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 57099576
(2S,3S,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 89476276
(2S,3S,5R)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 170212817
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
1-[5-(2-diethoxyphosphorylethyl)-3-fluoro-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90687616
(2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 146651607
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020
1-[(2R,3R,4R,5S)-4-(aminomethyl)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 5273626
1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione;methane
CID 159058169
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10490207
chloromethane;1-[(3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169190487

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The IUPAC name of (2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde (CID 174114387) is (2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The canonical SMILES for (2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde is Cc1cn([C@@H]2O[C@H](C=O)[C@@H](C)[C@@H]2F)c(=O)[nH]c1=O.
What is the InChIKey of (2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The InChIKey is CACOVBUDJWWALW-BDNRQGISSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-5-3-14(11(17)13-9(5)16)10-8(12)6(2)7(4-15)18-10/h3-4,6-8,10H,1-2H3,(H,13,16,17)/t6-,7-,8+,10-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
(2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde has a molecular weight of 256.23 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-4-fluoro-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde is sourced from PubChem (CID 174114387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).