1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione

C11H10F2N2O4 — CID 121487067

IUPAC1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
SMILESC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C11H10F2N2O4/c1-2-5-3-15(11(18)14-9(5)17)10-8(13)7(12)6(4-16)19-10/h1,3,6-8,10,16H,4H2,(H,14,17,18)/t6-,7-,8-,10-/m1/s1
InChIKeyGUKHZTWLNSMKNB-FDDDBJFASA-N
MW272.21 g/mol
LogP-0.92
Rot. Bonds2

About 1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione

1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione (PubChem CID 121487067) has the molecular formula C11H10F2N2O4 and a molecular weight of 272.21 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
PubChem CID121487067
Molecular FormulaC11H10F2N2O4
Molecular Weight272.21 g/mol
Exact Mass272.06
IUPAC Name1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
SMILESC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C11H10F2N2O4/c1-2-5-3-15(11(18)14-9(5)17)10-8(13)7(12)6(4-16)19-10/h1,3,6-8,10,16H,4H2,(H,14,17,18)/t6-,7-,8-,10-/m1/s1
InChIKeyGUKHZTWLNSMKNB-FDDDBJFASA-N
XLogP-0.92
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 87409650
5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 178033563
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
5-bromo-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 5271380
5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 87523895
5-dodec-1-ynyl-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16747878
sodium (2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-olate
CID 175677153
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
CID 56668073
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 175676884
1-[(2R,3R,4R,5S)-4-(aminomethyl)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 5273626
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione
CID 140734879

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione (CID 121487067) is 1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione is C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2F)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione?
The InChIKey is GUKHZTWLNSMKNB-FDDDBJFASA-N. The full InChI is InChI=1S/C11H10F2N2O4/c1-2-5-3-15(11(18)14-9(5)17)10-8(13)7(12)6(4-16)19-10/h1,3,6-8,10,16H,4H2,(H,14,17,18)/t6-,7-,8-,10-/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione?
1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione has a molecular weight of 272.21 g/mol, XLogP of -0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione is sourced from PubChem (CID 121487067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).