methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate

C12H14F2N2O6 — CID 58275080

IUPACmethyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1nc(=O)n([C@@H]2O[C@H](CF)[C@@H](O)[C@H]2O)cc1F
InChIInChI=1S/C12H14F2N2O6/c1-21-8(17)2-6-5(14)4-16(12(20)15-6)11-10(19)9(18)7(3-13)22-11/h4,7,9-11,18-19H,2-3H2,1H3/t7-,9-,10-,11-/m1/s1
InChIKeyCEQXPHYHPPCJQO-QCNRFFRDSA-N
MW320.25 g/mol
LogP-1.31
Rot. Bonds4

About methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate

methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate (PubChem CID 58275080) has the molecular formula C12H14F2N2O6 and a molecular weight of 320.25 g/mol. Its IUPAC name is methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
PubChem CID58275080
Molecular FormulaC12H14F2N2O6
Molecular Weight320.25 g/mol
Exact Mass320.08
IUPAC Namemethyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1nc(=O)n([C@@H]2O[C@H](CF)[C@@H](O)[C@H]2O)cc1F
InChIInChI=1S/C12H14F2N2O6/c1-21-8(17)2-6-5(14)4-16(12(20)15-6)11-10(19)9(18)7(3-13)22-11/h4,7,9-11,18-19H,2-3H2,1H3/t7-,9-,10-,11-/m1/s1
InChIKeyCEQXPHYHPPCJQO-QCNRFFRDSA-N
XLogP-1.31
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid
CID 58492799
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(hydroxyamino)pyrimidin-2-one
CID 163541264
S-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate
CID 58492734
methyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163729768
heptyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 142653377
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 14583668
prop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 101160207
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino] 3-methylbutanoate
CID 71488098
1-[(2R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-4-methylpyrimidin-2-one
CID 58434485
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466
[(2R,3S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 3010410
N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]acetamide;ethane;propane
CID 144702976

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate (CID 58275080) is methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate is COC(=O)Cc1nc(=O)n([C@@H]2O[C@H](CF)[C@@H](O)[C@H]2O)cc1F.
What is the InChIKey of methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?
The InChIKey is CEQXPHYHPPCJQO-QCNRFFRDSA-N. The full InChI is InChI=1S/C12H14F2N2O6/c1-21-8(17)2-6-5(14)4-16(12(20)15-6)11-10(19)9(18)7(3-13)22-11/h4,7,9-11,18-19H,2-3H2,1H3/t7-,9-,10-,11-/m1/s1.
What are the key properties of methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?
methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate has a molecular weight of 320.25 g/mol, XLogP of -1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate is sourced from PubChem (CID 58275080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).