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

C11H12BrIN2O5 — CID 90766663

IUPAC1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@]2(CO)OC[C@H](O)[C@H]2Br)cc1C=CI
InChIInChI=1S/C11H12BrIN2O5/c12-8-7(17)4-20-11(8,5-16)15-3-6(1-2-13)9(18)14-10(15)19/h1-3,7-8,16-17H,4-5H2,(H,14,18,19)/t7-,8+,11-/m0/s1
InChIKeyCSKPRIDOMJTREO-RNSXUZJQSA-N
MW459.03 g/mol
LogP-0.26
Rot. Bonds3

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

1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione (PubChem CID 90766663) has the molecular formula C11H12BrIN2O5 and a molecular weight of 459.03 g/mol. Its IUPAC name is 1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione
PubChem CID90766663
Molecular FormulaC11H12BrIN2O5
Molecular Weight459.03 g/mol
Exact Mass457.90
IUPAC Name1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@]2(CO)OC[C@H](O)[C@H]2Br)cc1C=CI
InChIInChI=1S/C11H12BrIN2O5/c12-8-7(17)4-20-11(8,5-16)15-3-6(1-2-13)9(18)14-10(15)19/h1-3,7-8,16-17H,4-5H2,(H,14,18,19)/t7-,8+,11-/m0/s1
InChIKeyCSKPRIDOMJTREO-RNSXUZJQSA-N
XLogP-0.26
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.03
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-amino-1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 90755571
1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 6479189
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
1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 18651556
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 6449933
5-[(E)-2-bromoethenyl]-1-[(2S,4S,5R)-2-chloro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 141200591
1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione
CID 91459692
1-[(2R,5S)-2-azido-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
CID 141200590
1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 142637354
5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 6474954
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione (CID 90766663) is 1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@]2(CO)OC[C@H](O)[C@H]2Br)cc1C=CI.
What is the InChIKey of 1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione?
The InChIKey is CSKPRIDOMJTREO-RNSXUZJQSA-N. The full InChI is InChI=1S/C11H12BrIN2O5/c12-8-7(17)4-20-11(8,5-16)15-3-6(1-2-13)9(18)14-10(15)19/h1-3,7-8,16-17H,4-5H2,(H,14,18,19)/t7-,8+,11-/m0/s1.
What are the key properties of 1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione?
1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione has a molecular weight of 459.03 g/mol, XLogP of -0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S)-3-bromo-4-hydroxy-2-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 90766663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).