N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide

C13H18FN3O6 — CID 172624531

IUPACN-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
SMILESCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)F)c(=O)n1
InChIInChI=1S/C13H18FN3O6/c1-2-3-9(19)15-8-4-5-17(12(21)16-8)11-13(14,22)10(20)7(6-18)23-11/h4-5,7,10-11,18,20,22H,2-3,6H2,1H3,(H,15,16,19,21)/t7-,10-,11-,13-/m1/s1
InChIKeyMDKHBHQTYZXBGY-GDECHXLSSA-N
MW331.30 g/mol
LogP-1.11
Rot. Bonds5

About N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide

N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide (PubChem CID 172624531) has the molecular formula C13H18FN3O6 and a molecular weight of 331.30 g/mol. Its IUPAC name is N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide.

Molecular Properties

Compound NameN-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
PubChem CID172624531
Molecular FormulaC13H18FN3O6
Molecular Weight331.30 g/mol
Exact Mass331.12
IUPAC NameN-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
SMILESCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)F)c(=O)n1
InChIInChI=1S/C13H18FN3O6/c1-2-3-9(19)15-8-4-5-17(12(21)16-8)11-13(14,22)10(20)7(6-18)23-11/h4-5,7,10-11,18,20,22H,2-3,6H2,1H3,(H,15,16,19,21)/t7-,10-,11-,13-/m1/s1
InChIKeyMDKHBHQTYZXBGY-GDECHXLSSA-N
XLogP-1.11
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 90349168
(9E,11E)-N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadeca-9,11-dienamide
CID 71481181
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994
1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 141473247
N-[1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 124585544
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 101114239
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]decanamide
CID 132572697
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
CID 12851376
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide
CID 90153574

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide?
The IUPAC name of N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide (CID 172624531) is N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide.
What is the SMILES notation for N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide?
The canonical SMILES for N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide is CCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)F)c(=O)n1.
What is the InChIKey of N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide?
The InChIKey is MDKHBHQTYZXBGY-GDECHXLSSA-N. The full InChI is InChI=1S/C13H18FN3O6/c1-2-3-9(19)15-8-4-5-17(12(21)16-8)11-13(14,22)10(20)7(6-18)23-11/h4-5,7,10-11,18,20,22H,2-3,6H2,1H3,(H,15,16,19,21)/t7-,10-,11-,13-/m1/s1.
What are the key properties of N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide?
N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide has a molecular weight of 331.30 g/mol, XLogP of -1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide is sourced from PubChem (CID 172624531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).