1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C24H31F3N4O6Si — CID 90443415

IUPAC1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C
InChIInChI=1S/C24H31F3N4O6Si/c1-29-19-18(20(32)30(22(29)33)11-10-23(34)8-9-23)31(15-35-12-13-38(2,3)4)21(28-19)36-16-6-5-7-17(14-16)37-24(25,26)27/h5-7,14,34H,8-13,15H2,1-4H3
InChIKeyTXAZYGVFJYJXFC-UHFFFAOYSA-N
MW556.61 g/mol
LogP3.81
Rot. Bonds11

About 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90443415) has the molecular formula C24H31F3N4O6Si and a molecular weight of 556.61 g/mol. Its IUPAC name is 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID90443415
Molecular FormulaC24H31F3N4O6Si
Molecular Weight556.61 g/mol
Exact Mass556.20
IUPAC Name1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C
InChIInChI=1S/C24H31F3N4O6Si/c1-29-19-18(20(32)30(22(29)33)11-10-23(34)8-9-23)31(15-35-12-13-38(2,3)4)21(28-19)36-16-6-5-7-17(14-16)37-24(25,26)27/h5-7,14,34H,8-13,15H2,1-4H3
InChIKeyTXAZYGVFJYJXFC-UHFFFAOYSA-N
XLogP3.81
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90443415) is 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is Cn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C.
What is the InChIKey of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is TXAZYGVFJYJXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O6Si/c1-29-19-18(20(32)30(22(29)33)11-10-23(34)8-9-23)31(15-35-12-13-38(2,3)4)21(28-19)36-16-6-5-7-17(14-16)37-24(25,26)27/h5-7,14,34H,8-13,15H2,1-4H3.
What are the key properties of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 556.61 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90443415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).