1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione

C16H27IN2O5SSi — CID 140914218

IUPAC1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILESCSO[C@@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H27IN2O5SSi/c1-16(2,3)26(5,6)22-9-12-11(24-25-4)7-13(23-12)19-8-10(17)14(20)18-15(19)21/h8,11-13H,7,9H2,1-6H3,(H,18,20,21)/t11-,12-,13-/m1/s1
InChIKeyBSOINRIDQMUEJU-JHJVBQTASA-N
MW514.46 g/mol
LogP3.11
Rot. Bonds6

About 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione

1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 140914218) has the molecular formula C16H27IN2O5SSi and a molecular weight of 514.46 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
PubChem CID140914218
Molecular FormulaC16H27IN2O5SSi
Molecular Weight514.46 g/mol
Exact Mass514.05
IUPAC Name1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILESCSO[C@@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H27IN2O5SSi/c1-16(2,3)26(5,6)22-9-12-11(24-25-4)7-13(23-12)19-8-10(17)14(20)18-15(19)21/h8,11-13H,7,9H2,1-6H3,(H,18,20,21)/t11-,12-,13-/m1/s1
InChIKeyBSOINRIDQMUEJU-JHJVBQTASA-N
XLogP3.11
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

actinium;1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 59082571
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
N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 140914242
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[methoxy(methyl)phosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101168159
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11375910
1-[(2R,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 70996457
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-hydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15332182
5-(azidomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 134837835
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxy-methylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101010327
CID 101264549
CID 101264549

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 140914218) is 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione is CSO[C@@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The InChIKey is BSOINRIDQMUEJU-JHJVBQTASA-N. The full InChI is InChI=1S/C16H27IN2O5SSi/c1-16(2,3)26(5,6)22-9-12-11(24-25-4)7-13(23-12)19-8-10(17)14(20)18-15(19)21/h8,11-13H,7,9H2,1-6H3,(H,18,20,21)/t11-,12-,13-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 514.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 140914218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).