7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C33H41F3N4O7Si — CID 90402799

IUPAC7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESC[Si](C)(C)CCOCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1
InChIInChI=1S/C33H41F3N4O7Si/c1-48(2,3)20-19-43-23-40-29-28(30(41)38(32(40)42)16-10-18-45-27-15-7-8-17-44-27)39(22-24-11-5-4-6-12-24)31(37-29)46-25-13-9-14-26(21-25)47-33(34,35)36/h4-6,9,11-14,21,27H,7-8,10,15-20,22-23H2,1-3H3
InChIKeyMWBUSDMIQOJACC-UHFFFAOYSA-N
MW690.79 g/mol
LogP6.34
Rot. Bonds15

About 7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione

7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90402799) has the molecular formula C33H41F3N4O7Si and a molecular weight of 690.79 g/mol. Its IUPAC name is 7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID90402799
Molecular FormulaC33H41F3N4O7Si
Molecular Weight690.79 g/mol
Exact Mass690.27
IUPAC Name7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESC[Si](C)(C)CCOCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1
InChIInChI=1S/C33H41F3N4O7Si/c1-48(2,3)20-19-43-23-40-29-28(30(41)38(32(40)42)16-10-18-45-27-15-7-8-17-44-27)39(22-24-11-5-4-6-12-24)31(37-29)46-25-13-9-14-26(21-25)47-33(34,35)36/h4-6,9,11-14,21,27H,7-8,10,15-20,22-23H2,1-3H3
InChIKeyMWBUSDMIQOJACC-UHFFFAOYSA-N
XLogP6.34
TPSA107.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.79
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90402799) is 7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione is C[Si](C)(C)CCOCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is MWBUSDMIQOJACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N4O7Si/c1-48(2,3)20-19-43-23-40-29-28(30(41)38(32(40)42)16-10-18-45-27-15-7-8-17-44-27)39(22-24-11-5-4-6-12-24)31(37-29)46-25-13-9-14-26(21-25)47-33(34,35)36/h4-6,9,11-14,21,27H,7-8,10,15-20,22-23H2,1-3H3.
What are the key properties of 7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 690.79 g/mol, XLogP of 6.34, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90402799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).