(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione

C12H18BrN5O5 — CID 10668314

IUPAC(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione
SMILESCCO[C@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)[14C](=O)NC(=O)[C@]1(C)Br
InChIInChI=1S/C12H18BrN5O5/c1-3-22-10-12(2,13)9(20)15-11(21)18(10)8-4-6(16-17-14)7(5-19)23-8/h6-8,10,19H,3-5H2,1-2H3,(H,15,20,21)/t6-,7+,8+,10+,12-/m0/s1/i11+2
InChIKeyPEXTUNYSUGCNRK-ZSTSVYRMSA-N
MW394.20 g/mol
LogP0.84
Rot. Bonds5

About (5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione

(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione (PubChem CID 10668314) has the molecular formula C12H18BrN5O5 and a molecular weight of 394.20 g/mol. Its IUPAC name is (5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione
PubChem CID10668314
Molecular FormulaC12H18BrN5O5
Molecular Weight394.20 g/mol
Exact Mass393.05
IUPAC Name(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione
SMILESCCO[C@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)[14C](=O)NC(=O)[C@]1(C)Br
InChIInChI=1S/C12H18BrN5O5/c1-3-22-10-12(2,13)9(20)15-11(21)18(10)8-4-6(16-17-14)7(5-19)23-8/h6-8,10,19H,3-5H2,1-2H3,(H,15,20,21)/t6-,7+,8+,10+,12-/m0/s1/i11+2
InChIKeyPEXTUNYSUGCNRK-ZSTSVYRMSA-N
XLogP0.84
TPSA136.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze (5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione with MolForge

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Related Compounds

[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate
CID 91352794
(5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 56606808
2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid
CID 21121368
1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
CID 18401422
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione
CID 15217052
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
5-azido-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10424498
(5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
CID 70133379
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one
CID 10517080
4-amino-1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 26433555
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 46780519
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14351976

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione?
The IUPAC name of (5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione (CID 10668314) is (5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione.
What is the SMILES notation for (5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione?
The canonical SMILES for (5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione is CCO[C@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)[14C](=O)NC(=O)[C@]1(C)Br.
What is the InChIKey of (5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione?
The InChIKey is PEXTUNYSUGCNRK-ZSTSVYRMSA-N. The full InChI is InChI=1S/C12H18BrN5O5/c1-3-22-10-12(2,13)9(20)15-11(21)18(10)8-4-6(16-17-14)7(5-19)23-8/h6-8,10,19H,3-5H2,1-2H3,(H,15,20,21)/t6-,7+,8+,10+,12-/m0/s1/i11+2.
What are the key properties of (5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione?
(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione has a molecular weight of 394.20 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione is sourced from PubChem (CID 10668314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).