5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C11H14BrN5O5 — CID 121487125

IUPAC5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@@H](CBr)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H14BrN5O5/c12-2-6(15-16-13)5-3-17(11(21)14-10(5)20)9-1-7(19)8(4-18)22-9/h3,6-9,18-19H,1-2,4H2,(H,14,20,21)/t6-,7-,8+,9+/m0/s1
InChIKeyMFDQNNLJVBCWOC-RBXMUDONSA-N
MW376.17 g/mol
LogP-0.08
Rot. Bonds5

About 5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 121487125) has the molecular formula C11H14BrN5O5 and a molecular weight of 376.17 g/mol. Its IUPAC name is 5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID121487125
Molecular FormulaC11H14BrN5O5
Molecular Weight376.17 g/mol
Exact Mass375.02
IUPAC Name5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@@H](CBr)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H14BrN5O5/c12-2-6(15-16-13)5-3-17(11(21)14-10(5)20)9-1-7(19)8(4-18)22-9/h3,6-9,18-19H,1-2,4H2,(H,14,20,21)/t6-,7-,8+,9+/m0/s1
InChIKeyMFDQNNLJVBCWOC-RBXMUDONSA-N
XLogP-0.08
TPSA153.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

5-(1-aminoethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydroiodide
CID 90663664
5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57121645
2-hydroxy-2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57147365
5-(2-bromoethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22211374
5-(1-bromo-2-fluoro-2-iodoethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 5271699
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016
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
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
5-(diethylaminomethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 131885942
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione
CID 11998506
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 121487125) is 5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is [N-]=[N+]=N[C@@H](CBr)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is MFDQNNLJVBCWOC-RBXMUDONSA-N. The full InChI is InChI=1S/C11H14BrN5O5/c12-2-6(15-16-13)5-3-17(11(21)14-10(5)20)9-1-7(19)8(4-18)22-9/h3,6-9,18-19H,1-2,4H2,(H,14,20,21)/t6-,7-,8+,9+/m0/s1.
What are the key properties of 5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 376.17 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 121487125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).