[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate

C27H39N5O4S2Si — CID 174116702

About [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate

[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate (PubChem CID 174116702) has the molecular formula C27H39N5O4S2Si and a molecular weight of 589.86 g/mol. Its IUPAC name is [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
• PubChem CID: 174116702
• Molecular Formula: C27H39N5O4S2Si
• Molecular Weight: 589.86 g/mol
• Exact Mass: 589.22
• IUPAC Name: [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
• SMILES: CCSSC(C)c1ccccc1C(=O)OC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H39N5O4S2Si/c1-8-37-38-17(2)18-11-9-10-12-19(18)26(33)36-20-13-22(32-16-31-23-24(28)29-15-30-25(23)32)35-21(20)14-34-39(6,7)27(3,4)5/h9-12,15-17,20-22H,8,13-14H2,1-7H3,(H2,28,29,30)/t17?,20?,21-,22-/m1/s1
• InChIKey: YDTGBHJESAGYLG-MNAWUITFSA-N
• XLogP: 6.41
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.86
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate?

The IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate (CID 174116702) is [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate.

What is the SMILES notation for [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate?

The canonical SMILES for [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate is CCSSC(C)c1ccccc1C(=O)OC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate?

The InChIKey is YDTGBHJESAGYLG-MNAWUITFSA-N. The full InChI is InChI=1S/C27H39N5O4S2Si/c1-8-37-38-17(2)18-11-9-10-12-19(18)26(33)36-20-13-22(32-16-31-23-24(28)29-15-30-25(23)32)35-21(20)14-34-39(6,7)27(3,4)5/h9-12,15-17,20-22H,8,13-14H2,1-7H3,(H2,28,29,30)/t17?,20?,21-,22-/m1/s1.

What are the key properties of [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate?

[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate has a molecular weight of 589.86 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate is sourced from PubChem (CID 174116702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).