5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione

C11H12BrIN2O4 — CID 68504258

IUPAC5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC=CC(I)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C11H12BrIN2O4/c1-2-6(13)9-7(16)3-8(19-9)15-4-5(12)10(17)14-11(15)18/h2,4,6-9,16H,1,3H2,(H,14,17,18)/t6?,7-,8+,9+/m0/s1
InChIKeyICHIVQRCYFBJRE-GSLILNRNSA-N
MW443.04 g/mol
LogP0.94
Rot. Bonds3

About 5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione

5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 68504258) has the molecular formula C11H12BrIN2O4 and a molecular weight of 443.04 g/mol. Its IUPAC name is 5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID68504258
Molecular FormulaC11H12BrIN2O4
Molecular Weight443.04 g/mol
Exact Mass441.90
IUPAC Name5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC=CC(I)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C11H12BrIN2O4/c1-2-6(13)9-7(16)3-8(19-9)15-4-5(12)10(17)14-11(15)18/h2,4,6-9,16H,1,3H2,(H,14,17,18)/t6?,7-,8+,9+/m0/s1
InChIKeyICHIVQRCYFBJRE-GSLILNRNSA-N
XLogP0.94
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.04
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-[(2R,4S,5S)-5-(1-chloroprop-2-enyl)-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 68501120
5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione
CID 68501017
5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68507459
1-[(2R,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 68506881
1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 90774749
1-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175678261
1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-bromopyrimidine-2,4-dione;azane
CID 90663807
1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 21148983
1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67875373
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
2-bromo-N-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 3065134
5-bromo-1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 89322221

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 68504258) is 5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione is C=CC(I)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ICHIVQRCYFBJRE-GSLILNRNSA-N. The full InChI is InChI=1S/C11H12BrIN2O4/c1-2-6(13)9-7(16)3-8(19-9)15-4-5(12)10(17)14-11(15)18/h2,4,6-9,16H,1,3H2,(H,14,17,18)/t6?,7-,8+,9+/m0/s1.
What are the key properties of 5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 443.04 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 68504258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).