5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione

C11H13BrN2O6 — CID 150136599

IUPAC5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(C=CBr)c(=O)[nH]1
InChIInChI=1S/C11H13BrN2O6/c12-2-1-4-6(13-11(19)14-10(4)18)9-8(17)7(16)5(3-15)20-9/h1-2,5,7-9,15-17H,3H2,(H2,13,14,18,19)/t5-,7-,8+,9+/m1/s1
InChIKeyFCJMTNWKZBIXID-ZLNHGNLKSA-N
MW349.14 g/mol
LogP-1.42
Rot. Bonds3

About 5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione

5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 150136599) has the molecular formula C11H13BrN2O6 and a molecular weight of 349.14 g/mol. Its IUPAC name is 5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
PubChem CID150136599
Molecular FormulaC11H13BrN2O6
Molecular Weight349.14 g/mol
Exact Mass348.00
IUPAC Name5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(C=CBr)c(=O)[nH]1
InChIInChI=1S/C11H13BrN2O6/c12-2-1-4-6(13-11(19)14-10(4)18)9-8(17)7(16)5(3-15)20-9/h1-2,5,7-9,15-17H,3H2,(H2,13,14,18,19)/t5-,7-,8+,9+/m1/s1
InChIKeyFCJMTNWKZBIXID-ZLNHGNLKSA-N
XLogP-1.42
TPSA135.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 66795639
6-tert-butyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 175993283
5-[(Z)-2-bromoethenyl]-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175129818
5-[(E)-2-bromoethenyl]-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6439737
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
CID 123727350
5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2H-triazol-4-ylmethyl)-1H-pyrimidine-2,4-dione
CID 123806664
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne
CID 175419624
5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135011179
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one
CID 118004768
5-(2-bromoethenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 54322596
5-(2-bromoethenyl)-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 500919
5-[(E)-2-bromoethenyl]-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20842441

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione (CID 150136599) is 5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(C=CBr)c(=O)[nH]1.
What is the InChIKey of 5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is FCJMTNWKZBIXID-ZLNHGNLKSA-N. The full InChI is InChI=1S/C11H13BrN2O6/c12-2-1-4-6(13-11(19)14-10(4)18)9-8(17)7(16)5(3-15)20-9/h1-2,5,7-9,15-17H,3H2,(H2,13,14,18,19)/t5-,7-,8+,9+/m1/s1.
What are the key properties of 5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione?
5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 349.14 g/mol, XLogP of -1.42, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethenyl)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 150136599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).