5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione

C12H10F2N2O4S — CID 176809419

IUPAC5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@@]1(CO)C=C[C@H](n2cc(SC(F)F)c(=O)[nH]c2=O)O1
InChIInChI=1S/C12H10F2N2O4S/c1-2-12(6-17)4-3-8(20-12)16-5-7(21-10(13)14)9(18)15-11(16)19/h1,3-5,8,10,17H,6H2,(H,15,18,19)/t8-,12+/m1/s1
InChIKeyPYGYOMXCQDXSIM-PELKAZGASA-N
MW316.29 g/mol
LogP0.30
Rot. Bonds4

About 5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione

5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione (PubChem CID 176809419) has the molecular formula C12H10F2N2O4S and a molecular weight of 316.29 g/mol. Its IUPAC name is 5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione
PubChem CID176809419
Molecular FormulaC12H10F2N2O4S
Molecular Weight316.29 g/mol
Exact Mass316.03
IUPAC Name5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@@]1(CO)C=C[C@H](n2cc(SC(F)F)c(=O)[nH]c2=O)O1
InChIInChI=1S/C12H10F2N2O4S/c1-2-12(6-17)4-3-8(20-12)16-5-7(21-10(13)14)9(18)15-11(16)19/h1,3-5,8,10,17H,6H2,(H,15,18,19)/t8-,12+/m1/s1
InChIKeyPYGYOMXCQDXSIM-PELKAZGASA-N
XLogP0.30
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 86647242
5-cyclopropyl-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione
CID 176809410
[5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl 4-phenylbenzoate
CID 123191528
[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl diphenyl phosphate
CID 177261327
propan-2-yl 2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 169257177
methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 177261345
methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170368499
methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy]phosphoryl]amino]propanoate
CID 177261331
benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 177261315
[(2R,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(2-trimethylsilylethynyl)-2H-furan-5-yl]methyl acetate
CID 56595335
1-[(2R,5R)-5-ethynyl-5-[(7-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169257162
1-[(2R,5R)-5-ethynyl-5-[[(2S)-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 177261355

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione (CID 176809419) is 5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione is C#C[C@@]1(CO)C=C[C@H](n2cc(SC(F)F)c(=O)[nH]c2=O)O1.
What is the InChIKey of 5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione?
The InChIKey is PYGYOMXCQDXSIM-PELKAZGASA-N. The full InChI is InChI=1S/C12H10F2N2O4S/c1-2-12(6-17)4-3-8(20-12)16-5-7(21-10(13)14)9(18)15-11(16)19/h1,3-5,8,10,17H,6H2,(H,15,18,19)/t8-,12+/m1/s1.
What are the key properties of 5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione?
5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione has a molecular weight of 316.29 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 176809419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).