1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one

C12H13FN2O5 — CID 90251384

IUPAC1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILESC#C[C@]1(O)[C@H](N2C=CC(=O)NC2=C)O[C@](F)(CO)[C@H]1O
InChIInChI=1S/C12H13FN2O5/c1-3-11(19)9(18)12(13,6-16)20-10(11)15-5-4-8(17)14-7(15)2/h1,4-5,9-10,16,18-19H,2,6H2,(H,14,17)/t9-,10+,11+,12+/m0/s1
InChIKeyQUHXRUNVGWHTCM-IRCOFANPSA-N
MW284.24 g/mol
LogP-1.86
Rot. Bonds2

About 1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one

1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one (PubChem CID 90251384) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
PubChem CID90251384
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILESC#C[C@]1(O)[C@H](N2C=CC(=O)NC2=C)O[C@](F)(CO)[C@H]1O
InChIInChI=1S/C12H13FN2O5/c1-3-11(19)9(18)12(13,6-16)20-10(11)15-5-4-8(17)14-7(15)2/h1,4-5,9-10,16,18-19H,2,6H2,(H,14,17)/t9-,10+,11+,12+/m0/s1
InChIKeyQUHXRUNVGWHTCM-IRCOFANPSA-N
XLogP-1.86
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one (CID 90251384) is 1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one is C#C[C@]1(O)[C@H](N2C=CC(=O)NC2=C)O[C@](F)(CO)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
The InChIKey is QUHXRUNVGWHTCM-IRCOFANPSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-3-11(19)9(18)12(13,6-16)20-10(11)15-5-4-8(17)14-7(15)2/h1,4-5,9-10,16,18-19H,2,6H2,(H,14,17)/t9-,10+,11+,12+/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one has a molecular weight of 284.24 g/mol, XLogP of -1.86, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 90251384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).