1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione

C11H14BrN3O5 — CID 5274689

IUPAC1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
SMILESN[C@H]1[C@H](O)[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C11H14BrN3O5/c12-2-1-5-3-15(11(19)14-9(5)18)10-8(17)7(13)6(4-16)20-10/h1-3,6-8,10,16-17H,4,13H2,(H,14,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1
InChIKeyJSTYJRXCPDVJAA-HQNLTJAPSA-N
MW348.15 g/mol
LogP-1.52
Rot. Bonds3

About 1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione

1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione (PubChem CID 5274689) has the molecular formula C11H14BrN3O5 and a molecular weight of 348.15 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
PubChem CID5274689
Molecular FormulaC11H14BrN3O5
Molecular Weight348.15 g/mol
Exact Mass347.01
IUPAC Name1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
SMILESN[C@H]1[C@H](O)[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C11H14BrN3O5/c12-2-1-5-3-15(11(19)14-9(5)18)10-8(17)7(13)6(4-16)20-10/h1-3,6-8,10,16-17H,4,13H2,(H,14,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1
InChIKeyJSTYJRXCPDVJAA-HQNLTJAPSA-N
XLogP-1.52
TPSA130.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]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-[(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
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
5-(2-bromoethenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 54322596
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 87408718
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione
CID 91411905
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-[(E)-2-chloroethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6441877
1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 70951619
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 102462626

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione (CID 5274689) is 1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione is N[C@H]1[C@H](O)[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione?
The InChIKey is JSTYJRXCPDVJAA-HQNLTJAPSA-N. The full InChI is InChI=1S/C11H14BrN3O5/c12-2-1-5-3-15(11(19)14-9(5)18)10-8(17)7(13)6(4-16)20-10/h1-3,6-8,10,16-17H,4,13H2,(H,14,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione?
1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione has a molecular weight of 348.15 g/mol, XLogP of -1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 5274689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).