butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate

C13H18FN3O5S — CID 142440988

IUPACbutyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCOC(=O)Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F
InChIInChI=1S/C13H18FN3O5S/c1-2-3-4-21-13(20)16-11-8(14)5-17(12(19)15-11)9-7-23-10(6-18)22-9/h5,9-10,18H,2-4,6-7H2,1H3,(H,15,16,19,20)/t9-,10+/m0/s1
InChIKeyNCWSDWHXMBBGNT-VHSXEESVSA-N
MW347.37 g/mol
LogP1.31
Rot. Bonds6

About butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate

butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 142440988) has the molecular formula C13H18FN3O5S and a molecular weight of 347.37 g/mol. Its IUPAC name is butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID142440988
Molecular FormulaC13H18FN3O5S
Molecular Weight347.37 g/mol
Exact Mass347.10
IUPAC Namebutyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCOC(=O)Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F
InChIInChI=1S/C13H18FN3O5S/c1-2-3-4-21-13(20)16-11-8(14)5-17(12(19)15-11)9-7-23-10(6-18)22-9/h5,9-10,18H,2-4,6-7H2,1H3,(H,15,16,19,20)/t9-,10+/m0/s1
InChIKeyNCWSDWHXMBBGNT-VHSXEESVSA-N
XLogP1.31
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate
CID 135347193
[5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid
CID 135347139
[(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate
CID 142441023
decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 174451863
[(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate
CID 129318805
pentyl N-[5-fluoro-1-(5-formyl-4-hydroxyoxolan-2-yl)-2-oxopyrimidin-4-yl]carbamate
CID 91014527
heptyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 142653377
methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate
CID 154944073
4-amino-5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22858382
[(3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70882397
[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58121023
[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58434494

Frequently Asked Questions

What is the IUPAC name of butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate (CID 142440988) is butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate is CCCCOC(=O)Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F.
What is the InChIKey of butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is NCWSDWHXMBBGNT-VHSXEESVSA-N. The full InChI is InChI=1S/C13H18FN3O5S/c1-2-3-4-21-13(20)16-11-8(14)5-17(12(19)15-11)9-7-23-10(6-18)22-9/h5,9-10,18H,2-4,6-7H2,1H3,(H,15,16,19,20)/t9-,10+/m0/s1.
What are the key properties of butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate?
butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 347.37 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 142440988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).