[(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate

C17H16IN5O5 — CID 58078387

IUPAC[(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
SMILESC[C@H]1C(OC(=O)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@]1(CI)N=[N+]=[N-]
InChIInChI=1S/C17H16IN5O5/c1-10-13(27-15(25)11-5-3-2-4-6-11)14(28-17(10,9-18)21-22-19)23-8-7-12(24)20-16(23)26/h2-8,10,13-14H,9H2,1H3,(H,20,24,26)/t10-,13?,14+,17+/m0/s1
InChIKeyZDXCUCJSSGBIIJ-ZVPYPMHXSA-N
MW497.25 g/mol
LogP2.37
Rot. Bonds5

About [(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate

[(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate (PubChem CID 58078387) has the molecular formula C17H16IN5O5 and a molecular weight of 497.25 g/mol. Its IUPAC name is [(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
PubChem CID58078387
Molecular FormulaC17H16IN5O5
Molecular Weight497.25 g/mol
Exact Mass497.02
IUPAC Name[(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
SMILESC[C@H]1C(OC(=O)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@]1(CI)N=[N+]=[N-]
InChIInChI=1S/C17H16IN5O5/c1-10-13(27-15(25)11-5-3-2-4-6-11)14(28-17(10,9-18)21-22-19)23-8-7-12(24)20-16(23)26/h2-8,10,13-14H,9H2,1H3,(H,20,24,26)/t10-,13?,14+,17+/m0/s1
InChIKeyZDXCUCJSSGBIIJ-ZVPYPMHXSA-N
XLogP2.37
TPSA139.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 90251471
[(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate
CID 25189340
[(2R,3R,4S,5R)-4-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)oxolan-3-yl] benzoate
CID 90254272
[(2R,3S,4S)-3,4-diacetyloxy-2-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 71101441
1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54768899
[5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate
CID 20823702
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
1-[(2R,3S,4S,5S)-5-azido-4-fluoro-3-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42638091
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 91885104
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42637091

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate (CID 58078387) is [(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate is C[C@H]1C(OC(=O)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@]1(CI)N=[N+]=[N-].
What is the InChIKey of [(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
The InChIKey is ZDXCUCJSSGBIIJ-ZVPYPMHXSA-N. The full InChI is InChI=1S/C17H16IN5O5/c1-10-13(27-15(25)11-5-3-2-4-6-11)14(28-17(10,9-18)21-22-19)23-8-7-12(24)20-16(23)26/h2-8,10,13-14H,9H2,1H3,(H,20,24,26)/t10-,13?,14+,17+/m0/s1.
What are the key properties of [(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
[(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate has a molecular weight of 497.25 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 58078387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).