ethyl 2-[5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methylcarbamoylamino)methyl]oxolan-3-yl]acetate

C22H37N7O5Si — CID 54613612

About ethyl 2-[5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methylcarbamoylamino)methyl]oxolan-3-yl]acetate

ethyl 2-[5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methylcarbamoylamino)methyl]oxolan-3-yl]acetate (PubChem CID 54613612) has the molecular formula C22H37N7O5Si and a molecular weight of 507.67 g/mol. Its IUPAC name is ethyl 2-[5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methylcarbamoylamino)methyl]oxolan-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methylcarbamoylamino)methyl]oxolan-3-yl]acetate
• PubChem CID: 54613612
• Molecular Formula: C22H37N7O5Si
• Molecular Weight: 507.67 g/mol
• Exact Mass: 507.26
• IUPAC Name: ethyl 2-[5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methylcarbamoylamino)methyl]oxolan-3-yl]acetate
• SMILES: CCOC(=O)CC1C(CNC(=O)NC)OC(n2cnc3c(N)ncnc32)C1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H37N7O5Si/c1-8-32-15(30)9-13-14(10-25-21(31)24-5)33-20(17(13)34-35(6,7)22(2,3)4)29-12-28-16-18(23)26-11-27-19(16)29/h11-14,17,20H,8-10H2,1-7H3,(H2,23,26,27)(H2,24,25,31)
• InChIKey: INXJQJWPSCOXEJ-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 155.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.67
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methylcarbamoylamino)methyl]oxolan-3-yl]acetate (CID 54613612) is ethyl 2-[5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methylcarbamoylamino)methyl]oxolan-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methylcarbamoylamino)methyl]oxolan-3-yl]acetate is CCOC(=O)CC1C(CNC(=O)NC)OC(n2cnc3c(N)ncnc32)C1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is INXJQJWPSCOXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O5Si/c1-8-32-15(30)9-13-14(10-25-21(31)24-5)33-20(17(13)34-35(6,7)22(2,3)4)29-12-28-16-18(23)26-11-27-19(16)29/h11-14,17,20H,8-10H2,1-7H3,(H2,23,26,27)(H2,24,25,31).

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

ethyl 2-[5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methylcarbamoylamino)methyl]oxolan-3-yl]acetate has a molecular weight of 507.67 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(methylcarbamoylamino)methyl]oxolan-3-yl]acetate is sourced from PubChem (CID 54613612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).