5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione

C17H25FN2O6 — CID 155890299

IUPAC5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCCCC(=O)[C@]1(O)CC(n2cc(F)c(=O)[nH]c2=O)OC1CO
InChIInChI=1S/C17H25FN2O6/c1-2-3-4-5-6-7-12(22)17(25)8-14(26-13(17)10-21)20-9-11(18)15(23)19-16(20)24/h9,13-14,21,25H,2-8,10H2,1H3,(H,19,23,24)/t13?,14?,17-/m1/s1
InChIKeyUDPBIYMTQDYQSE-MQBCKMQZSA-N
MW372.39 g/mol
LogP0.62
Rot. Bonds9

About 5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione

5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 155890299) has the molecular formula C17H25FN2O6 and a molecular weight of 372.39 g/mol. Its IUPAC name is 5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID155890299
Molecular FormulaC17H25FN2O6
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCCCC(=O)[C@]1(O)CC(n2cc(F)c(=O)[nH]c2=O)OC1CO
InChIInChI=1S/C17H25FN2O6/c1-2-3-4-5-6-7-12(22)17(25)8-14(26-13(17)10-21)20-9-11(18)15(23)19-16(20)24/h9,13-14,21,25H,2-8,10H2,1H3,(H,19,23,24)/t13?,14?,17-/m1/s1
InChIKeyUDPBIYMTQDYQSE-MQBCKMQZSA-N
XLogP0.62
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

[(2R,3S,5R)-3-acetyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl octadecyl hydrogen phosphate
CID 67919293
2-[3-[(2R,3S,5R)-3-(3-carboxyundecanoyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-3-hydroxy-2-oxopropyl]decanoic acid
CID 22838881
1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
5-fluoro-1-(4-hydroxy-5-pentanoyloxolan-2-yl)pyrimidine-2,4-dione
CID 91248625
1-[(2R,4R,5R)-4-(2,2-dimethylpropanoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10639816
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
CID 22803941
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate
CID 102034944
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587
5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 154304601
5-fluoro-1-[(2S,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 69003717
(4-chlorophenyl) (2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
CID 138734340
1-[(2R,4S,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70457581

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione (CID 155890299) is 5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione is CCCCCCCC(=O)[C@]1(O)CC(n2cc(F)c(=O)[nH]c2=O)OC1CO.
What is the InChIKey of 5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is UDPBIYMTQDYQSE-MQBCKMQZSA-N. The full InChI is InChI=1S/C17H25FN2O6/c1-2-3-4-5-6-7-12(22)17(25)8-14(26-13(17)10-21)20-9-11(18)15(23)19-16(20)24/h9,13-14,21,25H,2-8,10H2,1H3,(H,19,23,24)/t13?,14?,17-/m1/s1.
What are the key properties of 5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione?
5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 372.39 g/mol, XLogP of 0.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(4S)-4-hydroxy-5-(hydroxymethyl)-4-octanoyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 155890299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).