[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate

C14H19FN2O7 — CID 150547436

IUPAC[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate
SMILESCCCC(=O)O[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F
InChIInChI=1S/C14H19FN2O7/c1-3-4-10(20)24-14(22)8(7-18)23-11(13(14,2)15)17-6-5-9(19)16-12(17)21/h5-6,8,11,18,22H,3-4,7H2,1-2H3,(H,16,19,21)/t8-,11-,13+,14+/m1/s1
InChIKeyIHDTYOMSLFIXBN-BLJJELEKSA-N
MW346.31 g/mol
LogP-0.81
Rot. Bonds5

About [(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate

[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate (PubChem CID 150547436) has the molecular formula C14H19FN2O7 and a molecular weight of 346.31 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate
PubChem CID150547436
Molecular FormulaC14H19FN2O7
Molecular Weight346.31 g/mol
Exact Mass346.12
IUPAC Name[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate
SMILESCCCC(=O)O[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F
InChIInChI=1S/C14H19FN2O7/c1-3-4-10(20)24-14(22)8(7-18)23-11(13(14,2)15)17-6-5-9(19)16-12(17)21/h5-6,8,11,18,22H,3-4,7H2,1-2H3,(H,16,19,21)/t8-,11-,13+,14+/m1/s1
InChIKeyIHDTYOMSLFIXBN-BLJJELEKSA-N
XLogP-0.81
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 159003868
1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 23624086
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl heptanoate
CID 172874316
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-oxopentanoate
CID 90965753
1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137381041
1-[(2R,4S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 154999119
1-[(2S,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 509512
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(2R,3R,5R)-3,4,4-trihydroxy-5-(hydroxymethyl)-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 90934230
1-[(2R,4S,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70457581

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate?
The IUPAC name of [(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate (CID 150547436) is [(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate is CCCC(=O)O[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F.
What is the InChIKey of [(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate?
The InChIKey is IHDTYOMSLFIXBN-BLJJELEKSA-N. The full InChI is InChI=1S/C14H19FN2O7/c1-3-4-10(20)24-14(22)8(7-18)23-11(13(14,2)15)17-6-5-9(19)16-12(17)21/h5-6,8,11,18,22H,3-4,7H2,1-2H3,(H,16,19,21)/t8-,11-,13+,14+/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate?
[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate has a molecular weight of 346.31 g/mol, XLogP of -0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate is sourced from PubChem (CID 150547436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).