4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C13H20FN3O4 — CID 78137269

IUPAC4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCCCCC1(CO)OC(n2ccc(N)nc2=O)C(F)C1O
InChIInChI=1S/C13H20FN3O4/c1-2-3-5-13(7-18)10(19)9(14)11(21-13)17-6-4-8(15)16-12(17)20/h4,6,9-11,18-19H,2-3,5,7H2,1H3,(H2,15,16,20)
InChIKeyWFPHJCYVIPWYOI-UHFFFAOYSA-N
MW301.32 g/mol
LogP-0.03
Rot. Bonds5

About 4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 78137269) has the molecular formula C13H20FN3O4 and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID78137269
Molecular FormulaC13H20FN3O4
Molecular Weight301.32 g/mol
Exact Mass301.14
IUPAC Name4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCCCCC1(CO)OC(n2ccc(N)nc2=O)C(F)C1O
InChIInChI=1S/C13H20FN3O4/c1-2-3-5-13(7-18)10(19)9(14)11(21-13)17-6-4-8(15)16-12(17)20/h4,6,9-11,18-19H,2-3,5,7H2,1H3,(H2,15,16,20)
InChIKeyWFPHJCYVIPWYOI-UHFFFAOYSA-N
XLogP-0.03
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 23519668
4-amino-1-[(2R,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 71761488
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 118596007
4-amino-1-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 163968388
4-amino-1-[(2R,3S,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one
CID 121430258
4-amino-1-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 157180167
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 178041249
4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123684767
4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118878411
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one
CID 121430262

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 78137269) is 4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is CCCCC1(CO)OC(n2ccc(N)nc2=O)C(F)C1O.
What is the InChIKey of 4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is WFPHJCYVIPWYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O4/c1-2-3-5-13(7-18)10(19)9(14)11(21-13)17-6-4-8(15)16-12(17)20/h4,6,9-11,18-19H,2-3,5,7H2,1H3,(H2,15,16,20).
What are the key properties of 4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 301.32 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 78137269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).