diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate

C32H45ClN4O7Si — CID 174031862

About diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate

diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate (PubChem CID 174031862) has the molecular formula C32H45ClN4O7Si and a molecular weight of 661.27 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate
• PubChem CID: 174031862
• Molecular Formula: C32H45ClN4O7Si
• Molecular Weight: 661.27 g/mol
• Exact Mass: 660.27
• IUPAC Name: diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate
• SMILES: CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(C)nc(Cl)nc32)C(O[Si](C)(C)C(C)(C)C)[C@@H]1C)C(=O)OCC
• InChI: InChI=1S/C32H45ClN4O7Si/c1-10-40-28(38)32(29(39)41-11-2,17-22-15-13-12-14-16-22)42-18-23-20(3)25(44-45(8,9)31(5,6)7)27(43-23)37-19-34-24-21(4)35-30(33)36-26(24)37/h12-16,19-20,23,25,27H,10-11,17-18H2,1-9H3/t20-,23-,25?,27-/m1/s1
• InChIKey: VHMJLMXVFMEXCW-ONHMRBRKSA-N
• XLogP: 5.84
• TPSA: 123.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.27
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate?

The IUPAC name of diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate (CID 174031862) is diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate.

What is the SMILES notation for diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate?

The canonical SMILES for diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate is CCOC(=O)C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(C)nc(Cl)nc32)C(O[Si](C)(C)C(C)(C)C)[C@@H]1C)C(=O)OCC.

What is the InChIKey of diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate?

The InChIKey is VHMJLMXVFMEXCW-ONHMRBRKSA-N. The full InChI is InChI=1S/C32H45ClN4O7Si/c1-10-40-28(38)32(29(39)41-11-2,17-22-15-13-12-14-16-22)42-18-23-20(3)25(44-45(8,9)31(5,6)7)27(43-23)37-19-34-24-21(4)35-30(33)36-26(24)37/h12-16,19-20,23,25,27H,10-11,17-18H2,1-9H3/t20-,23-,25?,27-/m1/s1.

What are the key properties of diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate?

diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate has a molecular weight of 661.27 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-benzyl-2-[[(2S,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-chloro-6-methylpurin-9-yl)-3-methyloxolan-2-yl]methoxy]propanedioate is sourced from PubChem (CID 174031862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).