[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite

C12H17IN2O5 — CID 139373191

IUPAC[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite
SMILESCCc1cn([C@H]2C[C@H](OI)[C@@H](COC)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H17IN2O5/c1-3-7-5-15(12(17)14-11(7)16)10-4-8(20-13)9(19-10)6-18-2/h5,8-10H,3-4,6H2,1-2H3,(H,14,16,17)/t8-,9+,10+/m0/s1
InChIKeyXORIAMJHPUNUJC-IVZWLZJFSA-N
MW396.18 g/mol
LogP0.77
Rot. Bonds5

About [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite

[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite (PubChem CID 139373191) has the molecular formula C12H17IN2O5 and a molecular weight of 396.18 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite
PubChem CID139373191
Molecular FormulaC12H17IN2O5
Molecular Weight396.18 g/mol
Exact Mass396.02
IUPAC Name[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite
SMILESCCc1cn([C@H]2C[C@H](OI)[C@@H](COC)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H17IN2O5/c1-3-7-5-15(12(17)14-11(7)16)10-4-8(20-13)9(19-10)6-18-2/h5,8-10H,3-4,6H2,1-2H3,(H,14,16,17)/t8-,9+,10+/m0/s1
InChIKeyXORIAMJHPUNUJC-IVZWLZJFSA-N
XLogP0.77
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70875165
5-iodo-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20613084
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
5-ethyl-1-[(2S,5S)-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 57209657
5-(3-hydroxyprop-1-enyl)-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58741946
5-fluoro-1-[(2R,4S,5R)-5-(methoxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 10833622
5-ethyl-1-[(2R)-4-hydroxy-5-(methoxymethyl)-2,3-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 163478362
methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 70567340
5-(ethylsulfanylmethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6481569
5-(ethoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90863231
1-[(2R,4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
CID 121217563

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite?
The IUPAC name of [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite (CID 139373191) is [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite.
What is the SMILES notation for [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite?
The canonical SMILES for [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite is CCc1cn([C@H]2C[C@H](OI)[C@@H](COC)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite?
The InChIKey is XORIAMJHPUNUJC-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H17IN2O5/c1-3-7-5-15(12(17)14-11(7)16)10-4-8(20-13)9(19-10)6-18-2/h5,8-10H,3-4,6H2,1-2H3,(H,14,16,17)/t8-,9+,10+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite?
[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite has a molecular weight of 396.18 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] hypoiodite is sourced from PubChem (CID 139373191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).