1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione

C9H11Br2N2O6P — CID 126647682

IUPAC1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
SMILESO=POC[C@@H](O[C@H](CBr)n1ccc(=O)[nH]c1=O)[C@@H](O)Br
InChIInChI=1S/C9H11Br2N2O6P/c10-3-7(13-2-1-6(14)12-9(13)16)19-5(8(11)15)4-18-20-17/h1-2,5,7-8,15H,3-4H2,(H,12,14,16)/t5-,7-,8-/m1/s1
InChIKeyXZRUCUDULOLBBE-LPBLVHEISA-N
MW433.98 g/mol
LogP0.75
Rot. Bonds8

About 1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione

1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione (PubChem CID 126647682) has the molecular formula C9H11Br2N2O6P and a molecular weight of 433.98 g/mol. Its IUPAC name is 1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
PubChem CID126647682
Molecular FormulaC9H11Br2N2O6P
Molecular Weight433.98 g/mol
Exact Mass431.87
IUPAC Name1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
SMILESO=POC[C@@H](O[C@H](CBr)n1ccc(=O)[nH]c1=O)[C@@H](O)Br
InChIInChI=1S/C9H11Br2N2O6P/c10-3-7(13-2-1-6(14)12-9(13)16)19-5(8(11)15)4-18-20-17/h1-2,5,7-8,15H,3-4H2,(H,12,14,16)/t5-,7-,8-/m1/s1
InChIKeyXZRUCUDULOLBBE-LPBLVHEISA-N
XLogP0.75
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[(2R,3R)-4-fluoro-3-hydroxy-1-phosphorosooxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 134595189
1-(2,2-dihydroxyethyl)pyrimidine-2,4-dione
CID 131057862
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
1-(1-methoxypropyl)pyrimidine-2,4-dione
CID 123872593
1-[1-(2-hydroxyethoxy)-2-methoxyethyl]pyrimidine-2,4-dione
CID 167508864
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
1-(1-hydroxypropyl)pyrimidine-2,4-dione
CID 123462813
1-(1-hydroxy-2-methylpropyl)pyrimidine-2,4-dione
CID 123506257
[(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 134440486
1-pentan-3-ylpyrimidine-2,4-dione
CID 91224356
(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal
CID 159995900
1-[(1R)-2-hydroxy-1-[3-(hydroxymethyl)pentan-3-yloxy]ethyl]pyrimidine-2,4-dione
CID 118667648

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione (CID 126647682) is 1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione is O=POC[C@@H](O[C@H](CBr)n1ccc(=O)[nH]c1=O)[C@@H](O)Br.
What is the InChIKey of 1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione?
The InChIKey is XZRUCUDULOLBBE-LPBLVHEISA-N. The full InChI is InChI=1S/C9H11Br2N2O6P/c10-3-7(13-2-1-6(14)12-9(13)16)19-5(8(11)15)4-18-20-17/h1-2,5,7-8,15H,3-4H2,(H,12,14,16)/t5-,7-,8-/m1/s1.
What are the key properties of 1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione?
1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione has a molecular weight of 433.98 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-bromo-1-[(1S,2R)-1-bromo-1-hydroxy-3-phosphorosooxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 126647682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).