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

C12H13FN2O5 — CID 121314821

IUPAC(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde
SMILESC[C@@]1(F)[C@H](C=O)[C@@H](CC=O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H13FN2O5/c1-12(13)7(6-17)8(3-5-16)20-10(12)15-4-2-9(18)14-11(15)19/h2,4-8,10H,3H2,1H3,(H,14,18,19)/t7-,8-,10-,12-/m1/s1
InChIKeySEKNSBYHSLHGMK-FWSPBBIJSA-N
MW284.24 g/mol
LogP-0.43
Rot. Bonds4

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

(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde (PubChem CID 121314821) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde
PubChem CID121314821
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde
SMILESC[C@@]1(F)[C@H](C=O)[C@@H](CC=O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H13FN2O5/c1-12(13)7(6-17)8(3-5-16)20-10(12)15-4-2-9(18)14-11(15)19/h2,4-8,10H,3H2,1H3,(H,14,18,19)/t7-,8-,10-,12-/m1/s1
InChIKeySEKNSBYHSLHGMK-FWSPBBIJSA-N
XLogP-0.43
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
(2S,3R,4R,5R)-2-deuterio-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carbaldehyde
CID 121325167
1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite
CID 144807349
[(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate
CID 145071286
1-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67439872
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,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-3-methyl-4-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 140866833
1-[(2R,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-4-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 122579815
(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde
CID 118594364

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde?
The IUPAC name of (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde (CID 121314821) is (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde.
What is the SMILES notation for (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde?
The canonical SMILES for (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde is C[C@@]1(F)[C@H](C=O)[C@@H](CC=O)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde?
The InChIKey is SEKNSBYHSLHGMK-FWSPBBIJSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-12(13)7(6-17)8(3-5-16)20-10(12)15-4-2-9(18)14-11(15)19/h2,4-8,10H,3H2,1H3,(H,14,18,19)/t7-,8-,10-,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde?
(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde has a molecular weight of 284.24 g/mol, XLogP of -0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde is sourced from PubChem (CID 121314821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).