1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione

C11H17FN2O4S — CID 88616565

IUPAC1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(COC(CO)C(C)(S)CF)c(=O)[nH]c1=O
InChIInChI=1S/C11H17FN2O4S/c1-7-3-14(10(17)13-9(7)16)6-18-8(4-15)11(2,19)5-12/h3,8,15,19H,4-6H2,1-2H3,(H,13,16,17)
InChIKeyNDHPOOSQIHBFCC-UHFFFAOYSA-N
MW292.33 g/mol
LogP-0.16
Rot. Bonds6

About 1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione

1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 88616565) has the molecular formula C11H17FN2O4S and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione
PubChem CID88616565
Molecular FormulaC11H17FN2O4S
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(COC(CO)C(C)(S)CF)c(=O)[nH]c1=O
InChIInChI=1S/C11H17FN2O4S/c1-7-3-14(10(17)13-9(7)16)6-18-8(4-15)11(2,19)5-12/h3,8,15,19H,4-6H2,1-2H3,(H,13,16,17)
InChIKeyNDHPOOSQIHBFCC-UHFFFAOYSA-N
XLogP-0.16
TPSA84.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione
CID 10423568
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
5-methyl-1-(2,2,3-trihydroxybutyl)pyrimidine-2,4-dione
CID 69344214
1-[(1-dimethylsilyloxy-4,4-dimethylpentoxy)methyl]-5-methylpyrimidine-2,4-dione
CID 173352961
1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 70899020
1-(1,3-dihydroxypropan-2-yloxymethyl)-5-fluoropyrimidine-2,4-dione
CID 3010090
diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione
CID 88616629
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione;methylsulfinylmethane;dihydrate
CID 139190226
5-methyl-1-[(2S)-2,4,4-trimethylpentyl]pyrimidine-2,4-dione
CID 170680091
1-[(E)-5-fluoro-3-(hydroxymethyl)pent-2-enyl]-5-methylpyrimidine-2,4-dione
CID 70964470
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
potassium trifluoro-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-1-en-2-yl]boranuide
CID 106746423

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione (CID 88616565) is 1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione is Cc1cn(COC(CO)C(C)(S)CF)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NDHPOOSQIHBFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O4S/c1-7-3-14(10(17)13-9(7)16)6-18-8(4-15)11(2,19)5-12/h3,8,15,19H,4-6H2,1-2H3,(H,13,16,17).
What are the key properties of 1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione?
1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 292.33 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-1-hydroxy-3-methyl-3-sulfanylbutan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 88616565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).