9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(2-phenylsulfanylethyl)purin-2-amine

C36H63N5O4SSi3 — CID 90343207

About 9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(2-phenylsulfanylethyl)purin-2-amine

9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(2-phenylsulfanylethyl)purin-2-amine (PubChem CID 90343207) has the molecular formula C36H63N5O4SSi3 and a molecular weight of 746.26 g/mol. Its IUPAC name is 9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(2-phenylsulfanylethyl)purin-2-amine.

Molecular Properties

• Compound Name: 9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(2-phenylsulfanylethyl)purin-2-amine
• PubChem CID: 90343207
• Molecular Formula: C36H63N5O4SSi3
• Molecular Weight: 746.26 g/mol
• Exact Mass: 745.39
• IUPAC Name: 9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(2-phenylsulfanylethyl)purin-2-amine
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1OC(n2cnc3c(CCSc4ccccc4)nc(N)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C36H63N5O4SSi3/c1-34(2,3)47(10,11)42-23-27-29(44-48(12,13)35(4,5)6)30(45-49(14,15)36(7,8)9)32(43-27)41-24-38-28-26(39-33(37)40-31(28)41)21-22-46-25-19-17-16-18-20-25/h16-20,24,27,29-30,32H,21-23H2,1-15H3,(H2,37,39,40)/t27-,29-,30-,32?/m1/s1
• InChIKey: GMQZXFGTYBPQOJ-HQRSTYDCSA-N
• XLogP: 9.44
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.26
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	1
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 9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(2-phenylsulfanylethyl)purin-2-amine?

The IUPAC name of 9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(2-phenylsulfanylethyl)purin-2-amine (CID 90343207) is 9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(2-phenylsulfanylethyl)purin-2-amine.

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

The canonical SMILES for 9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(2-phenylsulfanylethyl)purin-2-amine is CC(C)(C)[Si](C)(C)OC[C@H]1OC(n2cnc3c(CCSc4ccccc4)nc(N)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is GMQZXFGTYBPQOJ-HQRSTYDCSA-N. The full InChI is InChI=1S/C36H63N5O4SSi3/c1-34(2,3)47(10,11)42-23-27-29(44-48(12,13)35(4,5)6)30(45-49(14,15)36(7,8)9)32(43-27)41-24-38-28-26(39-33(37)40-31(28)41)21-22-46-25-19-17-16-18-20-25/h16-20,24,27,29-30,32H,21-23H2,1-15H3,(H2,37,39,40)/t27-,29-,30-,32?/m1/s1.

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

9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(2-phenylsulfanylethyl)purin-2-amine has a molecular weight of 746.26 g/mol, XLogP of 9.44, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(2-phenylsulfanylethyl)purin-2-amine is sourced from PubChem (CID 90343207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).