[5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid

C17H24FN3O7S — CID 135347139

IUPAC[5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid
SMILESCCCCCCCOC(=O)OC[C@@H]1O[C@H](n2cc(F)c(NC(=O)O)nc2=O)CS1
InChIInChI=1S/C17H24FN3O7S/c1-2-3-4-5-6-7-26-17(25)27-9-13-28-12(10-29-13)21-8-11(18)14(19-15(21)22)20-16(23)24/h8,12-13H,2-7,9-10H2,1H3,(H,23,24)(H,19,20,22)/t12-,13+/m0/s1
InChIKeyXTCQDEPDSVNJSA-QWHCGFSZSA-N
MW433.46 g/mol
LogP3.18
Rot. Bonds10

About [5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid

[5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid (PubChem CID 135347139) has the molecular formula C17H24FN3O7S and a molecular weight of 433.46 g/mol. Its IUPAC name is [5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid
PubChem CID135347139
Molecular FormulaC17H24FN3O7S
Molecular Weight433.46 g/mol
Exact Mass433.13
IUPAC Name[5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid
SMILESCCCCCCCOC(=O)OC[C@@H]1O[C@H](n2cc(F)c(NC(=O)O)nc2=O)CS1
InChIInChI=1S/C17H24FN3O7S/c1-2-3-4-5-6-7-26-17(25)27-9-13-28-12(10-29-13)21-8-11(18)14(19-15(21)22)20-16(23)24/h8,12-13H,2-7,9-10H2,1H3,(H,23,24)(H,19,20,22)/t12-,13+/m0/s1
InChIKeyXTCQDEPDSVNJSA-QWHCGFSZSA-N
XLogP3.18
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate
CID 135347193
[(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate
CID 129318805
[(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate
CID 142441023
butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 142440988
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
CID 46226983
pentyl N-[5-fluoro-1-(5-formyl-4-hydroxyoxolan-2-yl)-2-oxopyrimidin-4-yl]carbamate
CID 91014527
[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
CID 12071193
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
decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 174451863
[(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

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid?
The IUPAC name of [5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid (CID 135347139) is [5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid.
What is the SMILES notation for [5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid?
The canonical SMILES for [5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid is CCCCCCCOC(=O)OC[C@@H]1O[C@H](n2cc(F)c(NC(=O)O)nc2=O)CS1.
What is the InChIKey of [5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid?
The InChIKey is XTCQDEPDSVNJSA-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H24FN3O7S/c1-2-3-4-5-6-7-26-17(25)27-9-13-28-12(10-29-13)21-8-11(18)14(19-15(21)22)20-16(23)24/h8,12-13H,2-7,9-10H2,1H3,(H,23,24)(H,19,20,22)/t12-,13+/m0/s1.
What are the key properties of [5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid?
[5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid has a molecular weight of 433.46 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 135347139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).