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

C25H25F3N4O7 — CID 90402878

IUPAC1-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCOc1cccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCOCCO)c(=O)n3C)c1
InChIInChI=1S/C25H25F3N4O7/c1-30-21-20(22(34)31(24(30)35)9-11-37-12-10-33)32(15-16-5-3-6-17(13-16)36-2)23(29-21)38-18-7-4-8-19(14-18)39-25(26,27)28/h3-8,13-14,33H,9-12,15H2,1-2H3
InChIKeyITXHOKXGPZVPKA-UHFFFAOYSA-N
MW550.49 g/mol
LogP2.65
Rot. Bonds11

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

1-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402878) has the molecular formula C25H25F3N4O7 and a molecular weight of 550.49 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402878
Molecular FormulaC25H25F3N4O7
Molecular Weight550.49 g/mol
Exact Mass550.17
IUPAC Name1-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCOc1cccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCOCCO)c(=O)n3C)c1
InChIInChI=1S/C25H25F3N4O7/c1-30-21-20(22(34)31(24(30)35)9-11-37-12-10-33)32(15-16-5-3-6-17(13-16)36-2)23(29-21)38-18-7-4-8-19(14-18)39-25(26,27)28/h3-8,13-14,33H,9-12,15H2,1-2H3
InChIKeyITXHOKXGPZVPKA-UHFFFAOYSA-N
XLogP2.65
TPSA118.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402878) is 1-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is COc1cccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCOCCO)c(=O)n3C)c1.
What is the InChIKey of 1-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is ITXHOKXGPZVPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O7/c1-30-21-20(22(34)31(24(30)35)9-11-37-12-10-33)32(15-16-5-3-6-17(13-16)36-2)23(29-21)38-18-7-4-8-19(14-18)39-25(26,27)28/h3-8,13-14,33H,9-12,15H2,1-2H3.
What are the key properties of 1-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 550.49 g/mol, XLogP of 2.65, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).