2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid

C25H35N3O8Si — CID 11850095

About 2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid

2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid (PubChem CID 11850095) has the molecular formula C25H35N3O8Si and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid
• PubChem CID: 11850095
• Molecular Formula: C25H35N3O8Si
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.22
• IUPAC Name: 2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](CNC(=O)OCc2ccccc2)[C@@H](CC(=O)O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C25H35N3O8Si/c1-25(2,3)37(4,5)36-21-17(14-26-24(33)34-15-16-9-7-6-8-10-16)18(13-20(30)31)35-22(21)28-12-11-19(29)27-23(28)32/h6-12,17-18,21-22H,13-15H2,1-5H3,(H,26,33)(H,30,31)(H,27,29,32)/t17-,18-,21-,22-/m1/s1
• InChIKey: KIUDJXSSIORTMD-MCEIDBOGSA-N
• XLogP: 2.84
• TPSA: 148.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid?

The IUPAC name of 2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid (CID 11850095) is 2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](CNC(=O)OCc2ccccc2)[C@@H](CC(=O)O)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid?

The InChIKey is KIUDJXSSIORTMD-MCEIDBOGSA-N. The full InChI is InChI=1S/C25H35N3O8Si/c1-25(2,3)37(4,5)36-21-17(14-26-24(33)34-15-16-9-7-6-8-10-16)18(13-20(30)31)35-22(21)28-12-11-19(29)27-23(28)32/h6-12,17-18,21-22H,13-15H2,1-5H3,(H,26,33)(H,30,31)(H,27,29,32)/t17-,18-,21-,22-/m1/s1.

What are the key properties of 2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid?

2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid has a molecular weight of 533.65 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid is sourced from PubChem (CID 11850095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).