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

C12H12N2O4 — CID 86647242

IUPAC1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC#C[C@@]1(CO)C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C12H12N2O4/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h1,4-6,9,15H,7H2,2H3,(H,13,16,17)/t9-,12-/m0/s1
InChIKeyOSYWBJSVKUFFSU-CABZTGNLSA-N
MW248.24 g/mol
LogP-0.71
Rot. Bonds2

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

1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 86647242) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID86647242
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC#C[C@@]1(CO)C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C12H12N2O4/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h1,4-6,9,15H,7H2,2H3,(H,13,16,17)/t9-,12-/m0/s1
InChIKeyOSYWBJSVKUFFSU-CABZTGNLSA-N
XLogP-0.71
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

5-cyclopropyl-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione
CID 176809410
5-(difluoromethylsulfanyl)-1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]pyrimidine-2,4-dione
CID 176809419
[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
1-[(2S,5S)-5-azido-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11967946
[(2R,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(2-trimethylsilylethynyl)-2H-furan-5-yl]methyl acetate
CID 56595335
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
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
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
1-[(2R,5R)-5-ethynyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87175436

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione (CID 86647242) is 1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione is C#C[C@@]1(CO)C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of 1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is OSYWBJSVKUFFSU-CABZTGNLSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h1,4-6,9,15H,7H2,2H3,(H,13,16,17)/t9-,12-/m0/s1.
What are the key properties of 1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 248.24 g/mol, XLogP of -0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 86647242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).