ITXHOKXGPZVPKA-UHFFFAOYSA-N

C₂₅H₂₅F₃N₄O₇ — CID 90402878

About ITXHOKXGPZVPKA-UHFFFAOYSA-N

ITXHOKXGPZVPKA-UHFFFAOYSA-N (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 Name: ITXHOKXGPZVPKA-UHFFFAOYSA-N
• PubChem CID: 90402878
• Molecular Formula: C₂₅H₂₅F₃N₄O₇
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.17
• IUPAC Name: 1-[2-(2-hydroxyethoxy)ethyl]-7-[(3-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• SMILES: COc1cccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCOCCO)c(=O)n3C)c1
• InChI: 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
• InChIKey: ITXHOKXGPZVPKA-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 118.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ITXHOKXGPZVPKA-UHFFFAOYSA-N?

The IUPAC name of ITXHOKXGPZVPKA-UHFFFAOYSA-N (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 ITXHOKXGPZVPKA-UHFFFAOYSA-N?

The canonical SMILES for ITXHOKXGPZVPKA-UHFFFAOYSA-N is COc1cccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCOCCO)c(=O)n3C)c1.

What is the InChIKey of ITXHOKXGPZVPKA-UHFFFAOYSA-N?

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 ITXHOKXGPZVPKA-UHFFFAOYSA-N?

ITXHOKXGPZVPKA-UHFFFAOYSA-N 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 ITXHOKXGPZVPKA-UHFFFAOYSA-N is sourced from PubChem (CID 90402878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90402878 — identifiers, structure, computed properties (public domain)

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