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

C14H17BrN2O8 — CID 151827045

IUPAC[(2R,3S,4R,5S)-3-acetyl-5-bromo-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@](Br)(n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)C(C)=O
InChIInChI=1S/C14H17BrN2O8/c1-6-4-17(12(22)16-10(6)20)14(15)11(21)13(23,7(2)18)9(25-14)5-24-8(3)19/h4,9,11,21,23H,5H2,1-3H3,(H,16,20,22)/t9-,11-,13-,14+/m1/s1
InChIKeySDVNHEXCSOXUSJ-IMJCEVDSSA-N
MW421.20 g/mol
LogP-1.51
Rot. Bonds4

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

[(2R,3S,4R,5S)-3-acetyl-5-bromo-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 151827045) has the molecular formula C14H17BrN2O8 and a molecular weight of 421.20 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3-acetyl-5-bromo-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3-acetyl-5-bromo-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID151827045
Molecular FormulaC14H17BrN2O8
Molecular Weight421.20 g/mol
Exact Mass420.02
IUPAC Name[(2R,3S,4R,5S)-3-acetyl-5-bromo-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@](Br)(n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)C(C)=O
InChIInChI=1S/C14H17BrN2O8/c1-6-4-17(12(22)16-10(6)20)14(15)11(21)13(23,7(2)18)9(25-14)5-24-8(3)19/h4,9,11,21,23H,5H2,1-3H3,(H,16,20,22)/t9-,11-,13-,14+/m1/s1
InChIKeySDVNHEXCSOXUSJ-IMJCEVDSSA-N
XLogP-1.51
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.20
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
1-[(2S,5S)-2-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175251371
[(2R,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(2-trimethylsilylethynyl)-2H-furan-5-yl]methyl acetate
CID 56595335
1-[(2R,3R,4R,5R)-4,5-diacetyl-3-fluoro-4,5-dihydroxy-2-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione
CID 70360605
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
[(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate
CID 10618885
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
(2S,5S)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 68950724
[(2R,3S,6S)-3-acetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11953552
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
1-(5-ethyl-4-hydroxy-2-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione
CID 70864470
[5-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881966

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3-acetyl-5-bromo-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S)-3-acetyl-5-bromo-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 151827045) is [(2R,3S,4R,5S)-3-acetyl-5-bromo-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-3-acetyl-5-bromo-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S)-3-acetyl-5-bromo-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@](Br)(n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)C(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-3-acetyl-5-bromo-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is SDVNHEXCSOXUSJ-IMJCEVDSSA-N. The full InChI is InChI=1S/C14H17BrN2O8/c1-6-4-17(12(22)16-10(6)20)14(15)11(21)13(23,7(2)18)9(25-14)5-24-8(3)19/h4,9,11,21,23H,5H2,1-3H3,(H,16,20,22)/t9-,11-,13-,14+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-3-acetyl-5-bromo-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3S,4R,5S)-3-acetyl-5-bromo-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 421.20 g/mol, XLogP of -1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3-acetyl-5-bromo-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 151827045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).