1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C12H13FN2O5 — CID 91228199

IUPAC1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@H](O)[C@@H](COC#CCF)O2)c(=O)[nH]1
InChIInChI=1S/C12H13FN2O5/c13-3-1-5-19-7-9-8(16)6-11(20-9)15-4-2-10(17)14-12(15)18/h2,4,8-9,11,16H,3,6-7H2,(H,14,17,18)/t8-,9+,11+/m0/s1
InChIKeyJOLDIOAVEFYJFS-IQJOONFLSA-N
MW284.24 g/mol
LogP-0.87
Rot. Bonds3

About 1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 91228199) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID91228199
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2C[C@H](O)[C@@H](COC#CCF)O2)c(=O)[nH]1
InChIInChI=1S/C12H13FN2O5/c13-3-1-5-19-7-9-8(16)6-11(20-9)15-4-2-10(17)14-12(15)18/h2,4,8-9,11,16H,3,6-7H2,(H,14,17,18)/t8-,9+,11+/m0/s1
InChIKeyJOLDIOAVEFYJFS-IQJOONFLSA-N
XLogP-0.87
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54262621
1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 18396706
1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22837617
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54029606
1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy(phosphanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 162301563
1-[(2R,4S,5R)-5-(3-aminopropoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 20700893
triazanium;[(2R,3S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171382029
[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid
CID 102520130
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
CID 123287690

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 91228199) is 1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2C[C@H](O)[C@@H](COC#CCF)O2)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is JOLDIOAVEFYJFS-IQJOONFLSA-N. The full InChI is InChI=1S/C12H13FN2O5/c13-3-1-5-19-7-9-8(16)6-11(20-9)15-4-2-10(17)14-12(15)18/h2,4,8-9,11,16H,3,6-7H2,(H,14,17,18)/t8-,9+,11+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 284.24 g/mol, XLogP of -0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 91228199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).