1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione

C9H10BrN5O4 — CID 67854076

IUPAC1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione
SMILES[N-]=[N+]=NOC[C@@H]1CC[C@H](n2cc(Br)c(=O)[nH]c2=O)O1
InChIInChI=1S/C9H10BrN5O4/c10-6-3-15(9(17)12-8(6)16)7-2-1-5(19-7)4-18-14-13-11/h3,5,7H,1-2,4H2,(H,12,16,17)/t5-,7+/m0/s1
InChIKeyGEBSTKCCQYVVBT-CAHLUQPWSA-N
MW332.11 g/mol
LogP1.22
Rot. Bonds4

About 1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione

1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione (PubChem CID 67854076) has the molecular formula C9H10BrN5O4 and a molecular weight of 332.11 g/mol. Its IUPAC name is 1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione
PubChem CID67854076
Molecular FormulaC9H10BrN5O4
Molecular Weight332.11 g/mol
Exact Mass330.99
IUPAC Name1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione
SMILES[N-]=[N+]=NOC[C@@H]1CC[C@H](n2cc(Br)c(=O)[nH]c2=O)O1
InChIInChI=1S/C9H10BrN5O4/c10-6-3-15(9(17)12-8(6)16)7-2-1-5(19-7)4-18-14-13-11/h3,5,7H,1-2,4H2,(H,12,16,17)/t5-,7+/m0/s1
InChIKeyGEBSTKCCQYVVBT-CAHLUQPWSA-N
XLogP1.22
TPSA122.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 21148983
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 170193041
methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
CID 142985854
ethane;[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 142985863
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 142887795
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphinous acid
CID 166965850
1-[(2R,5S)-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164835448
5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89212593
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
1-[(2S,5S,6S)-5-azido-6-methyloxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102375819

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione (CID 67854076) is 1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione is [N-]=[N+]=NOC[C@@H]1CC[C@H](n2cc(Br)c(=O)[nH]c2=O)O1.
What is the InChIKey of 1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione?
The InChIKey is GEBSTKCCQYVVBT-CAHLUQPWSA-N. The full InChI is InChI=1S/C9H10BrN5O4/c10-6-3-15(9(17)12-8(6)16)7-2-1-5(19-7)4-18-14-13-11/h3,5,7H,1-2,4H2,(H,12,16,17)/t5-,7+/m0/s1.
What are the key properties of 1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione?
1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione has a molecular weight of 332.11 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-(azidooxymethyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione is sourced from PubChem (CID 67854076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).