[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

C14H17BrN2O7 — CID 57495094

IUPAC[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C(Br)C1OC(C)=O
InChIInChI=1S/C14H17BrN2O7/c1-6-4-17(14(21)16-12(6)20)13-10(15)11(23-8(3)19)9(24-13)5-22-7(2)18/h4,9-11,13H,5H2,1-3H3,(H,16,20,21)/t9-,10?,11?,13-/m0/s1
InChIKeyLIZACCKAVBPBPQ-YUVKLTJASA-N
MW405.20 g/mol
LogP0.00
Rot. Bonds4

About [(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 57495094) has the molecular formula C14H17BrN2O7 and a molecular weight of 405.20 g/mol. Its IUPAC name is [(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID57495094
Molecular FormulaC14H17BrN2O7
Molecular Weight405.20 g/mol
Exact Mass404.02
IUPAC Name[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C(Br)C1OC(C)=O
InChIInChI=1S/C14H17BrN2O7/c1-6-4-17(14(21)16-12(6)20)13-10(15)11(23-8(3)19)9(24-13)5-22-7(2)18/h4,9-11,13H,5H2,1-3H3,(H,16,20,21)/t9-,10?,11?,13-/m0/s1
InChIKeyLIZACCKAVBPBPQ-YUVKLTJASA-N
XLogP0.00
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate 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,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409529
[(2R,3S,4R,5R)-3-acetyloxy-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 171361605
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792087
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 177270387
[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196
[(2R,3S,6S)-3-acetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11953552
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67460990

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 57495094) is [(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C(Br)C1OC(C)=O.
What is the InChIKey of [(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is LIZACCKAVBPBPQ-YUVKLTJASA-N. The full InChI is InChI=1S/C14H17BrN2O7/c1-6-4-17(14(21)16-12(6)20)13-10(15)11(23-8(3)19)9(24-13)5-22-7(2)18/h4,9-11,13H,5H2,1-3H3,(H,16,20,21)/t9-,10?,11?,13-/m0/s1.
What are the key properties of [(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 405.20 g/mol, XLogP of 0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 57495094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).