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

C29H35F3N4O5Si — CID 90441034

IUPAC7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccc2)n(COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C29H35F3N4O5Si/c1-5-6-15-34-26(37)24-25(36(28(34)38)20-39-16-17-42(2,3)4)33-27(35(24)19-21-11-8-7-9-12-21)40-22-13-10-14-23(18-22)41-29(30,31)32/h7-14,18H,5-6,15-17,19-20H2,1-4H3
InChIKeyDQMRKPDZPVUFKG-UHFFFAOYSA-N
MW604.70 g/mol
LogP6.21
Rot. Bonds13

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

7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90441034) has the molecular formula C29H35F3N4O5Si and a molecular weight of 604.70 g/mol. Its IUPAC name is 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID90441034
Molecular FormulaC29H35F3N4O5Si
Molecular Weight604.70 g/mol
Exact Mass604.23
IUPAC Name7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccc2)n(COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C29H35F3N4O5Si/c1-5-6-15-34-26(37)24-25(36(28(34)38)20-39-16-17-42(2,3)4)33-27(35(24)19-21-11-8-7-9-12-21)40-22-13-10-14-23(18-22)41-29(30,31)32/h7-14,18H,5-6,15-17,19-20H2,1-4H3
InChIKeyDQMRKPDZPVUFKG-UHFFFAOYSA-N
XLogP6.21
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90441034) is 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione is CCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccc2)n(COCC[Si](C)(C)C)c1=O.
What is the InChIKey of 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is DQMRKPDZPVUFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O5Si/c1-5-6-15-34-26(37)24-25(36(28(34)38)20-39-16-17-42(2,3)4)33-27(35(24)19-21-11-8-7-9-12-21)40-22-13-10-14-23(18-22)41-29(30,31)32/h7-14,18H,5-6,15-17,19-20H2,1-4H3.
What are the key properties of 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 604.70 g/mol, XLogP of 6.21, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90441034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).