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

C17H27N5O6Si — CID 11177774

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

2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid (PubChem CID 11177774) has the molecular formula C17H27N5O6Si and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
• PubChem CID: 11177774
• Molecular Formula: C17H27N5O6Si
• Molecular Weight: 425.52 g/mol
• Exact Mass: 425.17
• IUPAC Name: 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](CC(=O)O)[C@@H](CN=[N+]=[N-])O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H27N5O6Si/c1-17(2,3)29(4,5)28-14-10(8-13(24)25)11(9-19-21-18)27-15(14)22-7-6-12(23)20-16(22)26/h6-7,10-11,14-15H,8-9H2,1-5H3,(H,24,25)(H,20,23,26)/t10-,11-,14-,15-/m1/s1
• InChIKey: AVFYEJOXHMKDBF-YIKOMLBNSA-N
• XLogP: 2.23
• TPSA: 159.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.52
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid (CID 11177774) is 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid.

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

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

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

The InChIKey is AVFYEJOXHMKDBF-YIKOMLBNSA-N. The full InChI is InChI=1S/C17H27N5O6Si/c1-17(2,3)29(4,5)28-14-10(8-13(24)25)11(9-19-21-18)27-15(14)22-7-6-12(23)20-16(22)26/h6-7,10-11,14-15H,8-9H2,1-5H3,(H,24,25)(H,20,23,26)/t10-,11-,14-,15-/m1/s1.

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

2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid has a molecular weight of 425.52 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid is sourced from PubChem (CID 11177774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).