6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione

C10H11BrFN3O5 — CID 170897911

IUPAC6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)nc1/C=C(\F)Br
InChIInChI=1S/C10H11BrFN3O5/c11-7(12)1-4-9(18)13-10(19)15(14-4)8-2-5(17)6(3-16)20-8/h1,5-6,8,16-17H,2-3H2,(H,13,18,19)/b7-1-/t5-,6+,8-/m0/s1
InChIKeyPZHAXONLZUCDNN-JAKYWURRSA-N
MW352.12 g/mol
LogP-0.76
Rot. Bonds3

About 6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione

6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione (PubChem CID 170897911) has the molecular formula C10H11BrFN3O5 and a molecular weight of 352.12 g/mol. Its IUPAC name is 6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
PubChem CID170897911
Molecular FormulaC10H11BrFN3O5
Molecular Weight352.12 g/mol
Exact Mass350.99
IUPAC Name6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)nc1/C=C(\F)Br
InChIInChI=1S/C10H11BrFN3O5/c11-7(12)1-4-9(18)13-10(19)15(14-4)8-2-5(17)6(3-16)20-8/h1,5-6,8,16-17H,2-3H2,(H,13,18,19)/b7-1-/t5-,6+,8-/m0/s1
InChIKeyPZHAXONLZUCDNN-JAKYWURRSA-N
XLogP-0.76
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.12
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one
CID 175676291
6-hex-1-ynyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 139835523
5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carbaldehyde
CID 25027089
5-(2-bromoethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22211374
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-trimethylsilylethenyl]pyrimidine-2,4-dione
CID 10758516
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
6-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16665301
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70974098

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione (CID 170897911) is 6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)nc1/C=C(\F)Br.
What is the InChIKey of 6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
The InChIKey is PZHAXONLZUCDNN-JAKYWURRSA-N. The full InChI is InChI=1S/C10H11BrFN3O5/c11-7(12)1-4-9(18)13-10(19)15(14-4)8-2-5(17)6(3-16)20-8/h1,5-6,8,16-17H,2-3H2,(H,13,18,19)/b7-1-/t5-,6+,8-/m0/s1.
What are the key properties of 6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione?
6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione has a molecular weight of 352.12 g/mol, XLogP of -0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-bromo-2-fluoroethenyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 170897911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).