4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one

C24H32ClF3N3O7PSi — CID 155624119

About 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one (PubChem CID 155624119) has the molecular formula C24H32ClF3N3O7PSi and a molecular weight of 626.04 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
• PubChem CID: 155624119
• Molecular Formula: C24H32ClF3N3O7PSi
• Molecular Weight: 626.04 g/mol
• Exact Mass: 625.14
• IUPAC Name: 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP2(=O)OCC[C@H](c3cc(F)ccc3Cl)O2)O[C@@H](n2ccc(N)nc2=O)C1(F)F
• InChI: InChI=1S/C24H32ClF3N3O7PSi/c1-23(2,3)40(4,5)38-20-18(36-21(24(20,27)28)31-10-8-19(29)30-22(31)32)13-35-39(33)34-11-9-17(37-39)15-12-14(26)6-7-16(15)25/h6-8,10,12,17-18,20-21H,9,11,13H2,1-5H3,(H2,29,30,32)/t17-,18-,20-,21-,39?/m1/s1
• InChIKey: SXOKLBPBPRIUFZ-JRLLZIRTSA-N
• XLogP: 5.84
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.04
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one (CID 155624119) is 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP2(=O)OCC[C@H](c3cc(F)ccc3Cl)O2)O[C@@H](n2ccc(N)nc2=O)C1(F)F.

What is the InChIKey of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?

The InChIKey is SXOKLBPBPRIUFZ-JRLLZIRTSA-N. The full InChI is InChI=1S/C24H32ClF3N3O7PSi/c1-23(2,3)40(4,5)38-20-18(36-21(24(20,27)28)31-10-8-19(29)30-22(31)32)13-35-39(33)34-11-9-17(37-39)15-12-14(26)6-7-16(15)25/h6-8,10,12,17-18,20-21H,9,11,13H2,1-5H3,(H2,29,30,32)/t17-,18-,20-,21-,39?/m1/s1.

What are the key properties of 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one has a molecular weight of 626.04 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 155624119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).