(2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide

C13H14Br2N2O7 — CID 141055606

IUPAC(2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide
SMILESCCc1cn([C@]2(C(=O)Br)O[C@H](CO)[C@@H](O)[C@H]2C(=O)Br)c(=O)[nH]c1=O
InChIInChI=1S/C13H14Br2N2O7/c1-2-5-3-17(12(23)16-10(5)21)13(11(15)22)7(9(14)20)8(19)6(4-18)24-13/h3,6-8,18-19H,2,4H2,1H3,(H,16,21,23)/t6-,7+,8-,13+/m1/s1
InChIKeyLVJFSWCCYUCSBR-LJYOZPSBSA-N
MW470.07 g/mol
LogP-1.04
Rot. Bonds5

About (2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide

(2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide (PubChem CID 141055606) has the molecular formula C13H14Br2N2O7 and a molecular weight of 470.07 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide
PubChem CID141055606
Molecular FormulaC13H14Br2N2O7
Molecular Weight470.07 g/mol
Exact Mass467.92
IUPAC Name(2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide
SMILESCCc1cn([C@]2(C(=O)Br)O[C@H](CO)[C@@H](O)[C@H]2C(=O)Br)c(=O)[nH]c1=O
InChIInChI=1S/C13H14Br2N2O7/c1-2-5-3-17(12(23)16-10(5)21)13(11(15)22)7(9(14)20)8(19)6(4-18)24-13/h3,6-8,18-19H,2,4H2,1H3,(H,16,21,23)/t6-,7+,8-,13+/m1/s1
InChIKeyLVJFSWCCYUCSBR-LJYOZPSBSA-N
XLogP-1.04
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.07
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propanoyloxolan-2-yl]pyrimidine-2,4-dione
CID 90013430
5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 154304601
1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidine-2,4-dione
CID 67463464
1-[(2S,3R,4S,5R)-2-butanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 69491113
5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 150913163
5-ethyl-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67458604
5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66792987
methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate
CID 89486812
5-ethyl-1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]pyrimidine-2,4-dione
CID 10468342
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-oxopropyl)pyrimidine-2,4-dione
CID 57450617
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166771906
1-[(2S,4S,5R)-2-dimethylsilyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174922887

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide?
The IUPAC name of (2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide (CID 141055606) is (2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide.
What is the SMILES notation for (2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide?
The canonical SMILES for (2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide is CCc1cn([C@]2(C(=O)Br)O[C@H](CO)[C@@H](O)[C@H]2C(=O)Br)c(=O)[nH]c1=O.
What is the InChIKey of (2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide?
The InChIKey is LVJFSWCCYUCSBR-LJYOZPSBSA-N. The full InChI is InChI=1S/C13H14Br2N2O7/c1-2-5-3-17(12(23)16-10(5)21)13(11(15)22)7(9(14)20)8(19)6(4-18)24-13/h3,6-8,18-19H,2,4H2,1H3,(H,16,21,23)/t6-,7+,8-,13+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide?
(2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide has a molecular weight of 470.07 g/mol, XLogP of -1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide is sourced from PubChem (CID 141055606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).