1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one

C12H17FN2O4 — CID 144640952

IUPAC1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C(C)=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C12H17FN2O4/c1-6-4-15(7(2)14-10(6)18)11-12(3,13)9(17)8(5-16)19-11/h4,8-9,11,16-17H,2,5H2,1,3H3,(H,14,18)/t8-,9-,11-,12-/m1/s1
InChIKeyCRYRCTGWXNGLBT-CNVPUSNMSA-N
MW272.28 g/mol
LogP-0.40
Rot. Bonds2

About 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one

1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one (PubChem CID 144640952) has the molecular formula C12H17FN2O4 and a molecular weight of 272.28 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
PubChem CID144640952
Molecular FormulaC12H17FN2O4
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C(C)=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C12H17FN2O4/c1-6-4-15(7(2)14-10(6)18)11-12(3,13)9(17)8(5-16)19-11/h4,8-9,11,16-17H,2,5H2,1,3H3,(H,14,18)/t8-,9-,11-,12-/m1/s1
InChIKeyCRYRCTGWXNGLBT-CNVPUSNMSA-N
XLogP-0.40
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one (CID 144640952) is 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one is C=C1NC(=O)C(C)=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
The InChIKey is CRYRCTGWXNGLBT-CNVPUSNMSA-N. The full InChI is InChI=1S/C12H17FN2O4/c1-6-4-15(7(2)14-10(6)18)11-12(3,13)9(17)8(5-16)19-11/h4,8-9,11,16-17H,2,5H2,1,3H3,(H,14,18)/t8-,9-,11-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one has a molecular weight of 272.28 g/mol, XLogP of -0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 144640952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).