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

C16H14IN5O5 — CID 25189340

IUPAC[(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate
SMILES[N-]=[N+]=N[C@@]1(CI)C[C@@H](OC(=O)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C16H14IN5O5/c17-9-16(20-21-18)8-11(26-14(24)10-4-2-1-3-5-10)13(27-16)22-7-6-12(23)19-15(22)25/h1-7,11,13H,8-9H2,(H,19,23,25)/t11-,13-,16+/m1/s1
InChIKeyOQSYQRZUKBBNQT-KFNAQCHYSA-N
MW483.22 g/mol
LogP2.12
Rot. Bonds5

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

[(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate (PubChem CID 25189340) has the molecular formula C16H14IN5O5 and a molecular weight of 483.22 g/mol. Its IUPAC name is [(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate
PubChem CID25189340
Molecular FormulaC16H14IN5O5
Molecular Weight483.22 g/mol
Exact Mass483.00
IUPAC Name[(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate
SMILES[N-]=[N+]=N[C@@]1(CI)C[C@@H](OC(=O)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C16H14IN5O5/c17-9-16(20-21-18)8-11(26-14(24)10-4-2-1-3-5-10)13(27-16)22-7-6-12(23)19-15(22)25/h1-7,11,13H,8-9H2,(H,19,23,25)/t11-,13-,16+/m1/s1
InChIKeyOQSYQRZUKBBNQT-KFNAQCHYSA-N
XLogP2.12
TPSA139.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.22
LogP ≤ 52.12
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

1-[(2R,3R,5S)-5-azido-3-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25185462
[(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 58078387
1-[(2S,3S,5R)-5-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175678174
[(2R,3R,4S,5R)-4-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)oxolan-3-yl] benzoate
CID 90254272
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 90251471
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
[5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate
CID 20823702
[(2R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 58521254
[(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 90696831
[(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
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
[(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11577545

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate (CID 25189340) is [(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate is [N-]=[N+]=N[C@@]1(CI)C[C@@H](OC(=O)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of [(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate?
The InChIKey is OQSYQRZUKBBNQT-KFNAQCHYSA-N. The full InChI is InChI=1S/C16H14IN5O5/c17-9-16(20-21-18)8-11(26-14(24)10-4-2-1-3-5-10)13(27-16)22-7-6-12(23)19-15(22)25/h1-7,11,13H,8-9H2,(H,19,23,25)/t11-,13-,16+/m1/s1.
What are the key properties of [(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate?
[(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate has a molecular weight of 483.22 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 25189340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).