ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate

C29H41N7O7Si — CID 54613610

About ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate

ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate (PubChem CID 54613610) has the molecular formula C29H41N7O7Si and a molecular weight of 627.78 g/mol. Its IUPAC name is ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate
• PubChem CID: 54613610
• Molecular Formula: C29H41N7O7Si
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.28
• IUPAC Name: ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate
• SMILES: CCOC(=O)CC1C(COC(=O)NC)OC(n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)C1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H41N7O7Si/c1-8-40-21(37)14-19-20(15-41-28(39)30-5)42-26(23(19)43-44(6,7)29(2,3)4)36-17-33-22-24(31-16-32-25(22)36)35-27(38)34-18-12-10-9-11-13-18/h9-13,16-17,19-20,23,26H,8,14-15H2,1-7H3,(H,30,39)(H2,31,32,34,35,38)
• InChIKey: BREOAZMLSWYFIF-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 167.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate?

The IUPAC name of ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate (CID 54613610) is ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate?

The canonical SMILES for ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate is CCOC(=O)CC1C(COC(=O)NC)OC(n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)C1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate?

The InChIKey is BREOAZMLSWYFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O7Si/c1-8-40-21(37)14-19-20(15-41-28(39)30-5)42-26(23(19)43-44(6,7)29(2,3)4)36-17-33-22-24(31-16-32-25(22)36)35-27(38)34-18-12-10-9-11-13-18/h9-13,16-17,19-20,23,26H,8,14-15H2,1-7H3,(H,30,39)(H2,31,32,34,35,38).

What are the key properties of ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate?

ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate has a molecular weight of 627.78 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(methylcarbamoyloxymethyl)-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl]acetate is sourced from PubChem (CID 54613610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).