7-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-imidazo[4,5-d]triazine-4-thione

C27H53N5O4SSi3 — CID 101029607

About 7-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-imidazo[4,5-d]triazine-4-thione

7-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-imidazo[4,5-d]triazine-4-thione (PubChem CID 101029607) has the molecular formula C27H53N5O4SSi3 and a molecular weight of 628.08 g/mol. Its IUPAC name is 7-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-imidazo[4,5-d]triazine-4-thione.

Molecular Properties

• Compound Name: 7-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-imidazo[4,5-d]triazine-4-thione
• PubChem CID: 101029607
• Molecular Formula: C27H53N5O4SSi3
• Molecular Weight: 628.08 g/mol
• Exact Mass: 627.31
• IUPAC Name: 7-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-imidazo[4,5-d]triazine-4-thione
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=S)nn[nH]c32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H53N5O4SSi3/c1-25(2,3)38(10,11)33-16-18-20(35-39(12,13)26(4,5)6)21(36-40(14,15)27(7,8)9)24(34-18)32-17-28-19-22(32)29-31-30-23(19)37/h17-18,20-21,24H,16H2,1-15H3,(H,29,30,37)/t18-,20-,21-,24-/m1/s1
• InChIKey: RBYQUXFNFAXPSP-UMCMBGNQSA-N
• XLogP: 7.58
• TPSA: 96.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.08
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 7-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-imidazo[4,5-d]triazine-4-thione?

The IUPAC name of 7-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-imidazo[4,5-d]triazine-4-thione (CID 101029607) is 7-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-imidazo[4,5-d]triazine-4-thione.

What is the SMILES notation for 7-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-imidazo[4,5-d]triazine-4-thione?

The canonical SMILES for 7-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-imidazo[4,5-d]triazine-4-thione is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=S)nn[nH]c32)[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 7-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-imidazo[4,5-d]triazine-4-thione?

The InChIKey is RBYQUXFNFAXPSP-UMCMBGNQSA-N. The full InChI is InChI=1S/C27H53N5O4SSi3/c1-25(2,3)38(10,11)33-16-18-20(35-39(12,13)26(4,5)6)21(36-40(14,15)27(7,8)9)24(34-18)32-17-28-19-22(32)29-31-30-23(19)37/h17-18,20-21,24H,16H2,1-15H3,(H,29,30,37)/t18-,20-,21-,24-/m1/s1.

What are the key properties of 7-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-imidazo[4,5-d]triazine-4-thione?

7-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-imidazo[4,5-d]triazine-4-thione has a molecular weight of 628.08 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-imidazo[4,5-d]triazine-4-thione is sourced from PubChem (CID 101029607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).