[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite

C9H11BrN2O8 — CID 87666373

IUPAC[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
SMILESO=c1ccn([C@]2(OOBr)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H11BrN2O8/c10-20-19-9(7(16)6(15)4(3-13)18-9)12-2-1-5(14)11-8(12)17/h1-2,4,6-7,13,15-16H,3H2,(H,11,14,17)/t4-,6-,7-,9+/m1/s1
InChIKeyOSAIGCUMGMJCMC-HCWSKCQFSA-N
MW355.10 g/mol
LogP-2.48
Rot. Bonds4

About [(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite

[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite (PubChem CID 87666373) has the molecular formula C9H11BrN2O8 and a molecular weight of 355.10 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
PubChem CID87666373
Molecular FormulaC9H11BrN2O8
Molecular Weight355.10 g/mol
Exact Mass353.97
IUPAC Name[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
SMILESO=c1ccn([C@]2(OOBr)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H11BrN2O8/c10-20-19-9(7(16)6(15)4(3-13)18-9)12-2-1-5(14)11-8(12)17/h1-2,4,6-7,13,15-16H,3H2,(H,11,14,17)/t4-,6-,7-,9+/m1/s1
InChIKeyOSAIGCUMGMJCMC-HCWSKCQFSA-N
XLogP-2.48
TPSA143.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.10
LogP ≤ 5-2.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,3R,4S,5R)-2-dihydroxyphosphinothioyloxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175904459
[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hexanoate
CID 155408771
[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 150136971
1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-nitrosooxolan-2-yl]pyrimidine-2,4-dione
CID 151862657
1-[(2R,3R,4S,5R)-2-[(E)-2-bromoethenyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 87294407
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66840745
CID 163212134
CID 163212134
2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid
CID 118606673
1-[(2S,3R,4R,5R)-2,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66682129
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 69262466
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propanoyloxolan-2-yl]pyrimidine-2,4-dione
CID 90013430

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite?
The IUPAC name of [(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite (CID 87666373) is [(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite.
What is the SMILES notation for [(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite?
The canonical SMILES for [(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite is O=c1ccn([C@]2(OOBr)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite?
The InChIKey is OSAIGCUMGMJCMC-HCWSKCQFSA-N. The full InChI is InChI=1S/C9H11BrN2O8/c10-20-19-9(7(16)6(15)4(3-13)18-9)12-2-1-5(14)11-8(12)17/h1-2,4,6-7,13,15-16H,3H2,(H,11,14,17)/t4-,6-,7-,9+/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite?
[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite has a molecular weight of 355.10 g/mol, XLogP of -2.48, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite is sourced from PubChem (CID 87666373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).