N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide

C19H33IN4O4SSi — CID 140914242

About N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 140914242) has the molecular formula C19H33IN4O4SSi and a molecular weight of 568.55 g/mol. Its IUPAC name is N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 140914242
• Molecular Formula: C19H33IN4O4SSi
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.10
• IUPAC Name: N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
• SMILES: CSO[C@@H]1C[C@H](n2cc(I)c(/N=C/N(C)C)nc2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C19H33IN4O4SSi/c1-19(2,3)30(7,8)26-11-15-14(28-29-6)9-16(27-15)24-10-13(20)17(22-18(24)25)21-12-23(4)5/h10,12,14-16H,9,11H2,1-8H3/b21-12+/t14-,15-,16-/m1/s1
• InChIKey: PCJMYGLLGKBTQU-MPWDILAASA-N
• XLogP: 4.04
• TPSA: 78.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of 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) is N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide is CSO[C@@H]1C[C@H](n2cc(I)c(/N=C/N(C)C)nc2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The InChIKey is PCJMYGLLGKBTQU-MPWDILAASA-N. The full InChI is InChI=1S/C19H33IN4O4SSi/c1-19(2,3)30(7,8)26-11-15-14(28-29-6)9-16(27-15)24-10-13(20)17(22-18(24)25)21-12-23(4)5/h10,12,14-16H,9,11H2,1-8H3/b21-12+/t14-,15-,16-/m1/s1.

What are the key properties of N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?

N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 568.55 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 140914242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).