5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one

C11H13BrF2N2O4 — CID 90251454

IUPAC5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C(Br)=CN1[C@@H]1O[C@](F)(CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C11H13BrF2N2O4/c1-5-15-7(18)6(12)3-16(5)9-10(2,13)8(19)11(14,4-17)20-9/h3,8-9,17,19H,1,4H2,2H3,(H,15,18)/t8-,9+,10+,11+/m0/s1
InChIKeyUCAUVGVDUQTKLX-LNFKQOIKSA-N
MW355.14 g/mol
LogP0.23
Rot. Bonds2

About 5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one

5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one (PubChem CID 90251454) has the molecular formula C11H13BrF2N2O4 and a molecular weight of 355.14 g/mol. Its IUPAC name is 5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
PubChem CID90251454
Molecular FormulaC11H13BrF2N2O4
Molecular Weight355.14 g/mol
Exact Mass354.00
IUPAC Name5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C(Br)=CN1[C@@H]1O[C@](F)(CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C11H13BrF2N2O4/c1-5-15-7(18)6(12)3-16(5)9-10(2,13)8(19)11(14,4-17)20-9/h3,8-9,17,19H,1,4H2,2H3,(H,15,18)/t8-,9+,10+,11+/m0/s1
InChIKeyUCAUVGVDUQTKLX-LNFKQOIKSA-N
XLogP0.23
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?
The IUPAC name of 5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one (CID 90251454) is 5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one.
What is the SMILES notation for 5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?
The canonical SMILES for 5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one is C=C1NC(=O)C(Br)=CN1[C@@H]1O[C@](F)(CO)[C@@H](O)[C@@]1(C)F.
What is the InChIKey of 5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?
The InChIKey is UCAUVGVDUQTKLX-LNFKQOIKSA-N. The full InChI is InChI=1S/C11H13BrF2N2O4/c1-5-15-7(18)6(12)3-16(5)9-10(2,13)8(19)11(14,4-17)20-9/h3,8-9,17,19H,1,4H2,2H3,(H,15,18)/t8-,9+,10+,11+/m0/s1.
What are the key properties of 5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one?
5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one has a molecular weight of 355.14 g/mol, XLogP of 0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 90251454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).