1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione

C9H10BrN5O4 — CID 21148983

IUPAC1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
SMILES[N-]=[N+]=NCC1OC(n2cc(Br)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C9H10BrN5O4/c10-4-3-15(9(18)13-8(4)17)7-1-5(16)6(19-7)2-12-14-11/h3,5-7,16H,1-2H2,(H,13,17,18)
InChIKeyZJNGPEBPVORNBM-UHFFFAOYSA-N
MW332.11 g/mol
LogP0.26
Rot. Bonds3

About 1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione

1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione (PubChem CID 21148983) has the molecular formula C9H10BrN5O4 and a molecular weight of 332.11 g/mol. Its IUPAC name is 1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
PubChem CID21148983
Molecular FormulaC9H10BrN5O4
Molecular Weight332.11 g/mol
Exact Mass330.99
IUPAC Name1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
SMILES[N-]=[N+]=NCC1OC(n2cc(Br)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C9H10BrN5O4/c10-4-3-15(9(18)13-8(4)17)7-1-5(16)6(19-7)2-12-14-11/h3,5-7,16H,1-2H2,(H,13,17,18)
InChIKeyZJNGPEBPVORNBM-UHFFFAOYSA-N
XLogP0.26
TPSA133.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 50.26
H-Bond Donors ≤ 52
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3007133
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-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 57050849
5-bromo-1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 89322221
1-[(2R,5R)-5-(azidomethyl)-4-chlorooxolan-2-yl]-5-(1-bromoethenyl)pyrimidine-2,4-dione
CID 118413056
[[(2S,3R,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 56846096
[(2S,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid
CID 101145429
5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487125
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 71752342
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethynyl)pyrimidine-2,4-dione
CID 11588933

Frequently Asked Questions

What is the IUPAC name of 1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione?
The IUPAC name of 1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione (CID 21148983) is 1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione?
The canonical SMILES for 1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione is [N-]=[N+]=NCC1OC(n2cc(Br)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of 1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione?
The InChIKey is ZJNGPEBPVORNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5O4/c10-4-3-15(9(18)13-8(4)17)7-1-5(16)6(19-7)2-12-14-11/h3,5-7,16H,1-2H2,(H,13,17,18).
What are the key properties of 1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione?
1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione has a molecular weight of 332.11 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione is sourced from PubChem (CID 21148983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).