1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C11H13BrN2O6 — CID 174596840

IUPAC1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC=C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@]1(O)Br
InChIInChI=1S/C11H13BrN2O6/c1-2-10(14-4-3-7(16)13-9(14)18)11(12,19)8(17)6(5-15)20-10/h2-4,6,8,15,17,19H,1,5H2,(H,13,16,18)/t6-,8-,10-,11-/m1/s1
InChIKeySJIUQMMTLMEFAH-SSQAQTMGSA-N
MW349.14 g/mol
LogP-1.79
Rot. Bonds3

About 1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 174596840) has the molecular formula C11H13BrN2O6 and a molecular weight of 349.14 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID174596840
Molecular FormulaC11H13BrN2O6
Molecular Weight349.14 g/mol
Exact Mass348.00
IUPAC Name1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC=C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@]1(O)Br
InChIInChI=1S/C11H13BrN2O6/c1-2-10(14-4-3-7(16)13-9(14)18)11(12,19)8(17)6(5-15)20-10/h2-4,6,8,15,17,19H,1,5H2,(H,13,16,18)/t6-,8-,10-,11-/m1/s1
InChIKeySJIUQMMTLMEFAH-SSQAQTMGSA-N
XLogP-1.79
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174539753
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 69262466
(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 70674775
2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 123994788
1-[(2R,3R,4S,5R)-2-[(E)-2-bromoethenyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 87294407
1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
(2R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 91138165
(2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 10568534
1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione
CID 122386656
[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 87666373
1-[(2S,3R,4R,5R)-2,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66682129
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-nitrosooxolan-2-yl]pyrimidine-2,4-dione
CID 151862657

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 174596840) is 1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is C=C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@]1(O)Br.
What is the InChIKey of 1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is SJIUQMMTLMEFAH-SSQAQTMGSA-N. The full InChI is InChI=1S/C11H13BrN2O6/c1-2-10(14-4-3-7(16)13-9(14)18)11(12,19)8(17)6(5-15)20-10/h2-4,6,8,15,17,19H,1,5H2,(H,13,16,18)/t6-,8-,10-,11-/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 349.14 g/mol, XLogP of -1.79, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 174596840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).