[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione

C29H45N5O5SSi2 — CID 11072271

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione (PubChem CID 11072271) has the molecular formula C29H45N5O5SSi2 and a molecular weight of 631.95 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione
• PubChem CID: 11072271
• Molecular Formula: C29H45N5O5SSi2
• Molecular Weight: 631.95 g/mol
• Exact Mass: 631.27
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=S)Oc1ccccc1
• InChI: InChI=1S/C29H45N5O5SSi2/c1-28(2,3)41(7,8)35-16-20-22(38-27(40)36-19-14-12-11-13-15-19)23(39-42(9,10)29(4,5)6)26(37-20)34-18-33-21-24(30)31-17-32-25(21)34/h11-15,17-18,20,22-23,26H,16H2,1-10H3,(H2,30,31,32)/t20-,22-,23-,26-/m1/s1
• InChIKey: FEXIDFYYQDKJCE-HUBRGWSESA-N
• XLogP: 6.47
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.95
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione (CID 11072271) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=S)Oc1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione?

The InChIKey is FEXIDFYYQDKJCE-HUBRGWSESA-N. The full InChI is InChI=1S/C29H45N5O5SSi2/c1-28(2,3)41(7,8)35-16-20-22(38-27(40)36-19-14-12-11-13-15-19)23(39-42(9,10)29(4,5)6)26(37-20)34-18-33-21-24(30)31-17-32-25(21)34/h11-15,17-18,20,22-23,26H,16H2,1-10H3,(H2,30,31,32)/t20-,22-,23-,26-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione?

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione has a molecular weight of 631.95 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione is sourced from PubChem (CID 11072271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).