4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one

C22H41ClFN3O4Si2 — CID 169068340

About 4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one (PubChem CID 169068340) has the molecular formula C22H41ClFN3O4Si2 and a molecular weight of 522.21 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one
• PubChem CID: 169068340
• Molecular Formula: C22H41ClFN3O4Si2
• Molecular Weight: 522.21 g/mol
• Exact Mass: 521.23
• IUPAC Name: 4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one
• SMILES: CC(C)(C)[Si](C)(C)OC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H41ClFN3O4Si2/c1-20(2,3)32(7,8)29-14-22(13-23)17(31-33(9,10)21(4,5)6)16(24)18(30-22)27-12-11-15(25)26-19(27)28/h11-12,16-18H,13-14H2,1-10H3,(H2,25,26,28)/t16-,17-,18+,22+/m0/s1
• InChIKey: UWIFWFHVZAAMNU-VDVULAQNSA-N
• XLogP: 5.08
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.21
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one (CID 169068340) is 4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one is CC(C)(C)[Si](C)(C)OC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one?

The InChIKey is UWIFWFHVZAAMNU-VDVULAQNSA-N. The full InChI is InChI=1S/C22H41ClFN3O4Si2/c1-20(2,3)32(7,8)29-14-22(13-23)17(31-33(9,10)21(4,5)6)16(24)18(30-22)27-12-11-15(25)26-19(27)28/h11-12,16-18H,13-14H2,1-10H3,(H2,25,26,28)/t16-,17-,18+,22+/m0/s1.

What are the key properties of 4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one has a molecular weight of 522.21 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 169068340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).