[(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate

C17H24FN3O6S — CID 135347193

IUPAC[(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate
SMILESCCCCCCOC(=O)Nc1nc(=O)n([C@@H]2CS[C@H](COC(C)=O)O2)cc1F
InChIInChI=1S/C17H24FN3O6S/c1-3-4-5-6-7-25-17(24)20-15-12(18)8-21(16(23)19-15)13-10-28-14(27-13)9-26-11(2)22/h8,13-14H,3-7,9-10H2,1-2H3,(H,19,20,23,24)/t13-,14+/m0/s1
InChIKeyKOJRRFKQVNHISE-UONOGXRCSA-N
MW417.46 g/mol
LogP2.66
Rot. Bonds9

About [(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate

[(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate (PubChem CID 135347193) has the molecular formula C17H24FN3O6S and a molecular weight of 417.46 g/mol. Its IUPAC name is [(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate
PubChem CID135347193
Molecular FormulaC17H24FN3O6S
Molecular Weight417.46 g/mol
Exact Mass417.14
IUPAC Name[(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate
SMILESCCCCCCOC(=O)Nc1nc(=O)n([C@@H]2CS[C@H](COC(C)=O)O2)cc1F
InChIInChI=1S/C17H24FN3O6S/c1-3-4-5-6-7-25-17(24)20-15-12(18)8-21(16(23)19-15)13-10-28-14(27-13)9-26-11(2)22/h8,13-14H,3-7,9-10H2,1-2H3,(H,19,20,23,24)/t13-,14+/m0/s1
InChIKeyKOJRRFKQVNHISE-UONOGXRCSA-N
XLogP2.66
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 142440988
[(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate
CID 129318805
[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
pentyl N-[5-fluoro-1-(5-formyl-4-hydroxyoxolan-2-yl)-2-oxopyrimidin-4-yl]carbamate
CID 91014527
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
[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58538505
[(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
heptyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 142653377
decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 174451863

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate?
The IUPAC name of [(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate (CID 135347193) is [(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate is CCCCCCOC(=O)Nc1nc(=O)n([C@@H]2CS[C@H](COC(C)=O)O2)cc1F.
What is the InChIKey of [(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate?
The InChIKey is KOJRRFKQVNHISE-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24FN3O6S/c1-3-4-5-6-7-25-17(24)20-15-12(18)8-21(16(23)19-15)13-10-28-14(27-13)9-26-11(2)22/h8,13-14H,3-7,9-10H2,1-2H3,(H,19,20,23,24)/t13-,14+/m0/s1.
What are the key properties of [(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate?
[(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate has a molecular weight of 417.46 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate is sourced from PubChem (CID 135347193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).