benzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C17H16BrF2N3O6 — CID 141461992

IUPACbenzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESO=C(Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1Br)OCc1ccccc1
InChIInChI=1S/C17H16BrF2N3O6/c18-10-6-23(14-17(19,20)12(25)11(7-24)29-14)15(26)21-13(10)22-16(27)28-8-9-4-2-1-3-5-9/h1-6,11-12,14,24-25H,7-8H2,(H,21,22,26,27)/t11-,12-,14-/m1/s1
InChIKeyNQBNCBHFYNAFLZ-YRGRVCCFSA-N
MW476.23 g/mol
LogP1.64
Rot. Bonds5

About benzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

benzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 141461992) has the molecular formula C17H16BrF2N3O6 and a molecular weight of 476.23 g/mol. Its IUPAC name is benzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID141461992
Molecular FormulaC17H16BrF2N3O6
Molecular Weight476.23 g/mol
Exact Mass475.02
IUPAC Namebenzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESO=C(Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1Br)OCc1ccccc1
InChIInChI=1S/C17H16BrF2N3O6/c18-10-6-23(14-17(19,20)12(25)11(7-24)29-14)15(26)21-13(10)22-16(27)28-8-9-4-2-1-3-5-9/h1-6,11-12,14,24-25H,7-8H2,(H,21,22,26,27)/t11-,12-,14-/m1/s1
InChIKeyNQBNCBHFYNAFLZ-YRGRVCCFSA-N
XLogP1.64
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.23
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(4-nitrophenyl)methyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 141461991
phenyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957859
benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate
CID 123441868
(2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
CID 46876631
2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957840
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
2-(dimethylamino)ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957816

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of benzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 141461992) is benzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is O=C(Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1Br)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is NQBNCBHFYNAFLZ-YRGRVCCFSA-N. The full InChI is InChI=1S/C17H16BrF2N3O6/c18-10-6-23(14-17(19,20)12(25)11(7-24)29-14)15(26)21-13(10)22-16(27)28-8-9-4-2-1-3-5-9/h1-6,11-12,14,24-25H,7-8H2,(H,21,22,26,27)/t11-,12-,14-/m1/s1.
What are the key properties of benzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
benzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 476.23 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-bromo-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 141461992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).