9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine

C28H47N5O6SSi2 — CID 20656106

About 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine

9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine (PubChem CID 20656106) has the molecular formula C28H47N5O6SSi2 and a molecular weight of 637.95 g/mol. Its IUPAC name is 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine.

Molecular Properties

• Compound Name: 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine
• PubChem CID: 20656106
• Molecular Formula: C28H47N5O6SSi2
• Molecular Weight: 637.95 g/mol
• Exact Mass: 637.28
• IUPAC Name: 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine
• SMILES: CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(OS(O)(O)c4ccccc4)nc(N)nc32)CC1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H47N5O6SSi2/c1-27(2,3)41(7,8)36-17-21-20(39-42(9,10)28(4,5)6)16-22(37-21)33-18-30-23-24(33)31-26(29)32-25(23)38-40(34,35)19-14-12-11-13-15-19/h11-15,18,20-22,34-35H,16-17H2,1-10H3,(H2,29,31,32)
• InChIKey: VBMKBGCALAFKCH-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 147.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.95
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine?

The IUPAC name of 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine (CID 20656106) is 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine.

What is the SMILES notation for 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine?

The canonical SMILES for 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine is CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(OS(O)(O)c4ccccc4)nc(N)nc32)CC1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine?

The InChIKey is VBMKBGCALAFKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N5O6SSi2/c1-27(2,3)41(7,8)36-17-21-20(39-42(9,10)28(4,5)6)16-22(37-21)33-18-30-23-24(33)31-26(29)32-25(23)38-40(34,35)19-14-12-11-13-15-19/h11-15,18,20-22,34-35H,16-17H2,1-10H3,(H2,29,31,32).

What are the key properties of 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine?

9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine has a molecular weight of 637.95 g/mol, XLogP of 7.21, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[dihydroxy(phenyl)-λ4-sulfanyl]oxypurin-2-amine is sourced from PubChem (CID 20656106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).