4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one

C8H8F3N3O2S — CID 11666171

IUPAC4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2S[C@H](CO)C2(F)F)cc1F
InChIInChI=1S/C8H8F3N3O2S/c9-3-1-14(7(16)13-5(3)12)6-8(10,11)4(2-15)17-6/h1,4,6,15H,2H2,(H2,12,13,16)/t4-,6-/m1/s1
InChIKeyPIMZAQFCAIEDCM-INEUFUBQSA-N
MW267.23 g/mol
LogP0.21
Rot. Bonds2

About 4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one

4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one (PubChem CID 11666171) has the molecular formula C8H8F3N3O2S and a molecular weight of 267.23 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one
PubChem CID11666171
Molecular FormulaC8H8F3N3O2S
Molecular Weight267.23 g/mol
Exact Mass267.03
IUPAC Name4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2S[C@H](CO)C2(F)F)cc1F
InChIInChI=1S/C8H8F3N3O2S/c9-3-1-14(7(16)13-5(3)12)6-8(10,11)4(2-15)17-6/h1,4,6,15H,2H2,(H2,12,13,16)/t4-,6-/m1/s1
InChIKeyPIMZAQFCAIEDCM-INEUFUBQSA-N
XLogP0.21
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one with MolForge

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Related Compounds

4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 67784653
4-amino-5-fluoro-1-[(2S,5R)-4-hydroxy-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 69266686
4-amino-5-fluoro-1-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]pyrimidin-2-one
CID 11572312
4-amino-5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 15124185
4-amino-5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22858382
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
4-amino-5-fluoro-1-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70294697
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
4-amino-1-cyclopentyl-5-fluoropyrimidin-2-one;ethane
CID 143702965
4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 11776614
4-amino-5-fluoro-1-[(2S,5R)-3-hydroxy-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2-one
CID 66841029
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one (CID 11666171) is 4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one is Nc1nc(=O)n([C@@H]2S[C@H](CO)C2(F)F)cc1F.
What is the InChIKey of 4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one?
The InChIKey is PIMZAQFCAIEDCM-INEUFUBQSA-N. The full InChI is InChI=1S/C8H8F3N3O2S/c9-3-1-14(7(16)13-5(3)12)6-8(10,11)4(2-15)17-6/h1,4,6,15H,2H2,(H2,12,13,16)/t4-,6-/m1/s1.
What are the key properties of 4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one?
4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one has a molecular weight of 267.23 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 11666171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).