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

C14H17BrN2O7 — CID 69134278

IUPAC[1-[(2S,3R,5R)-4-bromo-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl] acetate
SMILESCC(=O)OC(C(C)=O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(Br)[C@@H]1O
InChIInChI=1S/C14H17BrN2O7/c1-5-4-17(14(22)16-12(5)21)13-8(15)9(20)11(24-13)10(6(2)18)23-7(3)19/h4,8-11,13,20H,1-3H3,(H,16,21,22)/t8?,9-,10?,11-,13+/m0/s1
InChIKeyAAYNVNTWHACSRK-VZTQHCMVSA-N
MW405.20 g/mol
LogP-0.61
Rot. Bonds4

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

[1-[(2S,3R,5R)-4-bromo-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl] acetate (PubChem CID 69134278) has the molecular formula C14H17BrN2O7 and a molecular weight of 405.20 g/mol. Its IUPAC name is [1-[(2S,3R,5R)-4-bromo-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl] acetate.

Molecular Properties

Compound Name[1-[(2S,3R,5R)-4-bromo-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl] acetate
PubChem CID69134278
Molecular FormulaC14H17BrN2O7
Molecular Weight405.20 g/mol
Exact Mass404.02
IUPAC Name[1-[(2S,3R,5R)-4-bromo-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl] acetate
SMILESCC(=O)OC(C(C)=O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(Br)[C@@H]1O
InChIInChI=1S/C14H17BrN2O7/c1-5-4-17(14(22)16-12(5)21)13-8(15)9(20)11(24-13)10(6(2)18)23-7(3)19/h4,8-11,13,20H,1-3H3,(H,16,21,22)/t8?,9-,10?,11-,13+/m0/s1
InChIKeyAAYNVNTWHACSRK-VZTQHCMVSA-N
XLogP-0.61
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10068562
1-[3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yl acetate
CID 123783861
1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione;methane
CID 159058169
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67641068
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
[(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 58498381
[5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 171653515
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 12068040
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3R,5R)-4-bromo-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl] acetate?
The IUPAC name of [1-[(2S,3R,5R)-4-bromo-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl] acetate (CID 69134278) is [1-[(2S,3R,5R)-4-bromo-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl] acetate.
What is the SMILES notation for [1-[(2S,3R,5R)-4-bromo-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl] acetate?
The canonical SMILES for [1-[(2S,3R,5R)-4-bromo-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl] acetate is CC(=O)OC(C(C)=O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(Br)[C@@H]1O.
What is the InChIKey of [1-[(2S,3R,5R)-4-bromo-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl] acetate?
The InChIKey is AAYNVNTWHACSRK-VZTQHCMVSA-N. The full InChI is InChI=1S/C14H17BrN2O7/c1-5-4-17(14(22)16-12(5)21)13-8(15)9(20)11(24-13)10(6(2)18)23-7(3)19/h4,8-11,13,20H,1-3H3,(H,16,21,22)/t8?,9-,10?,11-,13+/m0/s1.
What are the key properties of [1-[(2S,3R,5R)-4-bromo-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl] acetate?
[1-[(2S,3R,5R)-4-bromo-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl] acetate has a molecular weight of 405.20 g/mol, XLogP of -0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,3R,5R)-4-bromo-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-oxopropyl] acetate is sourced from PubChem (CID 69134278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).