[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C17H17N5O5 — CID 11474199

IUPAC[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCc1cn(C2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N5O5/c1-10-8-22(17(25)19-15(10)23)14-7-12(20-21-18)13(27-14)9-26-16(24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,19,23,25)/t12-,13+,14?/m0/s1
InChIKeyVCEFTZVMYBTJNH-WLDKUNSKSA-N
MW371.35 g/mol
LogP1.67
Rot. Bonds5

About [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 11474199) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID11474199
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCc1cn(C2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N5O5/c1-10-8-22(17(25)19-15(10)23)14-7-12(20-21-18)13(27-14)9-26-16(24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,19,23,25)/t12-,13+,14?/m0/s1
InChIKeyVCEFTZVMYBTJNH-WLDKUNSKSA-N
XLogP1.67
TPSA139.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 10481568
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid
CID 161415417
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl prop-2-enyl carbonate
CID 10712893
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate
CID 21141194
1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25268309
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenylmethoxyphosphanium
CID 11742911
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate
CID 10981802

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 11474199) is [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is Cc1cn(C2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is VCEFTZVMYBTJNH-WLDKUNSKSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-10-8-22(17(25)19-15(10)23)14-7-12(20-21-18)13(27-14)9-26-16(24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,19,23,25)/t12-,13+,14?/m0/s1.
What are the key properties of [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 371.35 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11474199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).