8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione

C23H16Cl2F6N4O5 — CID 171814080

About 8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione

8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione (PubChem CID 171814080) has the molecular formula C23H16Cl2F6N4O5 and a molecular weight of 613.30 g/mol. Its IUPAC name is 8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione
• PubChem CID: 171814080
• Molecular Formula: C23H16Cl2F6N4O5
• Molecular Weight: 613.30 g/mol
• Exact Mass: 612.04
• IUPAC Name: 8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione
• SMILES: Cn1c(-c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC(F)(F)F)c2)nc2c1c(=O)[nH]c(=O)n2C[C@H](O)C(F)(F)F
• InChI: InChI=1S/C23H16Cl2F6N4O5/c1-34-17-19(35(21(38)33-20(17)37)8-16(36)22(26,27)28)32-18(34)11-3-5-14(15(7-11)40-23(29,30)31)39-9-10-2-4-12(24)13(25)6-10/h2-7,16,36H,8-9H2,1H3,(H,33,37,38)/t16-/m0/s1
• InChIKey: OIUIHQRVDUDXKU-INIZCTEOSA-N
• XLogP: 4.80
• TPSA: 111.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.30
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione?

The IUPAC name of 8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione (CID 171814080) is 8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione.

What is the SMILES notation for 8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione?

The canonical SMILES for 8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione is Cn1c(-c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC(F)(F)F)c2)nc2c1c(=O)[nH]c(=O)n2C[C@H](O)C(F)(F)F.

What is the InChIKey of 8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione?

The InChIKey is OIUIHQRVDUDXKU-INIZCTEOSA-N. The full InChI is InChI=1S/C23H16Cl2F6N4O5/c1-34-17-19(35(21(38)33-20(17)37)8-16(36)22(26,27)28)32-18(34)11-3-5-14(15(7-11)40-23(29,30)31)39-9-10-2-4-12(24)13(25)6-10/h2-7,16,36H,8-9H2,1H3,(H,33,37,38)/t16-/m0/s1.

What are the key properties of 8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione?

8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione has a molecular weight of 613.30 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(3,4-dichlorophenyl)methoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione is sourced from PubChem (CID 171814080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).