N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide

C13H16BrN3O5 — CID 68503374

IUPACN-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide
SMILESC=COC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1NC(C)=O
InChIInChI=1S/C13H16BrN3O5/c1-3-21-6-10-9(15-7(2)18)4-11(22-10)17-5-8(14)12(19)16-13(17)20/h3,5,9-11H,1,4,6H2,2H3,(H,15,18)(H,16,19,20)/t9-,10+,11+/m0/s1
InChIKeyVYBGWTQTTGSOKO-HBNTYKKESA-N
MW374.19 g/mol
LogP0.25
Rot. Bonds5

About N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide

N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide (PubChem CID 68503374) has the molecular formula C13H16BrN3O5 and a molecular weight of 374.19 g/mol. Its IUPAC name is N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide
PubChem CID68503374
Molecular FormulaC13H16BrN3O5
Molecular Weight374.19 g/mol
Exact Mass373.03
IUPAC NameN-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide
SMILESC=COC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1NC(C)=O
InChIInChI=1S/C13H16BrN3O5/c1-3-21-6-10-9(15-7(2)18)4-11(22-10)17-5-8(14)12(19)16-13(17)20/h3,5,9-11H,1,4,6H2,2H3,(H,15,18)(H,16,19,20)/t9-,10+,11+/m0/s1
InChIKeyVYBGWTQTTGSOKO-HBNTYKKESA-N
XLogP0.25
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate
CID 173088784
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid
CID 68502573
2-bromo-N-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 3065134
5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 57050849
5-bromo-1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 89322221
[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate
CID 58021760
N-[[(2R,3S,5R)-3-acetamido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide
CID 10638678
2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide
CID 56975476
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate
CID 14775355
2-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-2-oxoacetic acid
CID 44552271
[2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid
CID 21149031
1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 21148983

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide (CID 68503374) is N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide is C=COC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1NC(C)=O.
What is the InChIKey of N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide?
The InChIKey is VYBGWTQTTGSOKO-HBNTYKKESA-N. The full InChI is InChI=1S/C13H16BrN3O5/c1-3-21-6-10-9(15-7(2)18)4-11(22-10)17-5-8(14)12(19)16-13(17)20/h3,5,9-11H,1,4,6H2,2H3,(H,15,18)(H,16,19,20)/t9-,10+,11+/m0/s1.
What are the key properties of N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide?
N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide has a molecular weight of 374.19 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide is sourced from PubChem (CID 68503374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).