[(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite

C13H16IN3O5 — CID 174007230

IUPAC[(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite
SMILESCC[C@@]12O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(C1OI)N(C)C2=O
InChIInChI=1S/C13H16IN3O5/c1-4-13-8(22-14)7(16(3)11(13)19)10(21-13)17-5-6(2)9(18)15-12(17)20/h5,7-8,10H,4H2,1-3H3,(H,15,18,20)/t7?,8?,10-,13-/m1/s1
InChIKeyKPXGGYPXPAGZCF-CTPDZUMUSA-N
MW421.19 g/mol
LogP0.10
Rot. Bonds3

About [(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite

[(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite (PubChem CID 174007230) has the molecular formula C13H16IN3O5 and a molecular weight of 421.19 g/mol. Its IUPAC name is [(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite.

Molecular Properties

Compound Name[(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite
PubChem CID174007230
Molecular FormulaC13H16IN3O5
Molecular Weight421.19 g/mol
Exact Mass421.01
IUPAC Name[(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite
SMILESCC[C@@]12O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(C1OI)N(C)C2=O
InChIInChI=1S/C13H16IN3O5/c1-4-13-8(22-14)7(16(3)11(13)19)10(21-13)17-5-6(2)9(18)15-12(17)20/h5,7-8,10H,4H2,1-3H3,(H,15,18,20)/t7?,8?,10-,13-/m1/s1
InChIKeyKPXGGYPXPAGZCF-CTPDZUMUSA-N
XLogP0.10
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.19
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite with MolForge

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Related Compounds

1-[(3R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 154505722
1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 123272292
1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 118531871
1-[(1R,3R,4R,6S,7S)-1-ethyl-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 71261254
1-[(1S,3R,4R,7S)-1-ethyl-7-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 71261009
1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
CID 14562069
5-methyl-1-[(2R,3S,5R,6R)-3,4,6-trimethoxy-9-methyl-1-oxa-9-azaspiro[4.5]decan-2-yl]pyrimidine-2,4-dione
CID 176641455
1-[(5S,7R,8R)-5-ethyl-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 71228036
1-[(1S,5S,7R)-5-ethyl-8-hydroxy-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 118531886
(2R,3S,4R,5R)-4-amino-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 71530009
1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione;methane
CID 159058169
1-[(2R)-3-fluoro-5-(iodomethyl)-2,3-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 163416310

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite?
The IUPAC name of [(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite (CID 174007230) is [(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite.
What is the SMILES notation for [(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite?
The canonical SMILES for [(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite is CC[C@@]12O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(C1OI)N(C)C2=O.
What is the InChIKey of [(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite?
The InChIKey is KPXGGYPXPAGZCF-CTPDZUMUSA-N. The full InChI is InChI=1S/C13H16IN3O5/c1-4-13-8(22-14)7(16(3)11(13)19)10(21-13)17-5-6(2)9(18)15-12(17)20/h5,7-8,10H,4H2,1-3H3,(H,15,18,20)/t7?,8?,10-,13-/m1/s1.
What are the key properties of [(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite?
[(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite has a molecular weight of 421.19 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-ethyl-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl] hypoiodite is sourced from PubChem (CID 174007230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).