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

C11H12BrClN2O5 — CID 87409544

IUPAC1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](Br)[C@H]2O)cc1/C=C/Cl
InChIInChI=1S/C11H12BrClN2O5/c12-7-6(4-16)20-10(8(7)17)15-3-5(1-2-13)9(18)14-11(15)19/h1-3,6-8,10,16-17H,4H2,(H,14,18,19)/b2-1+/t6-,7+,8-,10-/m1/s1
InChIKeyLRTYLLNRZLRSJL-TUSGKMHUSA-N
MW367.58 g/mol
LogP-0.24
Rot. Bonds3

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

1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione (PubChem CID 87409544) has the molecular formula C11H12BrClN2O5 and a molecular weight of 367.58 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione
PubChem CID87409544
Molecular FormulaC11H12BrClN2O5
Molecular Weight367.58 g/mol
Exact Mass365.96
IUPAC Name1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](Br)[C@H]2O)cc1/C=C/Cl
InChIInChI=1S/C11H12BrClN2O5/c12-7-6(4-16)20-10(8(7)17)15-3-5(1-2-13)9(18)14-11(15)19/h1-3,6-8,10,16-17H,4H2,(H,14,18,19)/b2-1+/t6-,7+,8-,10-/m1/s1
InChIKeyLRTYLLNRZLRSJL-TUSGKMHUSA-N
XLogP-0.24
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.58
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidine-2,4-dione
CID 91177606
5-[(E)-2-chloroethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6441877
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
1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidine-2,4-dione
CID 67463464
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 102462626
1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 70951619
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
1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
CID 5274689
3-[1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 67460675
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 87408718

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione (CID 87409544) is 1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](Br)[C@H]2O)cc1/C=C/Cl.
What is the InChIKey of 1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione?
The InChIKey is LRTYLLNRZLRSJL-TUSGKMHUSA-N. The full InChI is InChI=1S/C11H12BrClN2O5/c12-7-6(4-16)20-10(8(7)17)15-3-5(1-2-13)9(18)14-11(15)19/h1-3,6-8,10,16-17H,4H2,(H,14,18,19)/b2-1+/t6-,7+,8-,10-/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione?
1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione has a molecular weight of 367.58 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-chloroethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 87409544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).