(4R)-7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5,8,9-tetrahydropurine-2,6-dione

C24H26ClF3N4O6 — CID 129112178

About (4R)-7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5,8,9-tetrahydropurine-2,6-dione

(4R)-7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5,8,9-tetrahydropurine-2,6-dione (PubChem CID 129112178) has the molecular formula C24H26ClF3N4O6 and a molecular weight of 558.94 g/mol. Its IUPAC name is (4R)-7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5,8,9-tetrahydropurine-2,6-dione.

Molecular Properties

• Compound Name: (4R)-7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5,8,9-tetrahydropurine-2,6-dione
• PubChem CID: 129112178
• Molecular Formula: C24H26ClF3N4O6
• Molecular Weight: 558.94 g/mol
• Exact Mass: 558.15
• IUPAC Name: (4R)-7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5,8,9-tetrahydropurine-2,6-dione
• SMILES: COc1cc(CN2C(Oc3cccc(OC(F)(F)F)c3)N[C@H]3C2C(=O)N(CCCO)C(=O)N3C)ccc1Cl
• InChI: InChI=1S/C24H26ClF3N4O6/c1-30-20-19(21(34)31(23(30)35)9-4-10-33)32(13-14-7-8-17(25)18(11-14)36-2)22(29-20)37-15-5-3-6-16(12-15)38-24(26,27)28/h3,5-8,11-12,19-20,22,29,33H,4,9-10,13H2,1-2H3/t19?,20-,22?/m1/s1
• InChIKey: PMOMIBCOAKXAEM-SNCIUUNGSA-N
• XLogP: 2.99
• TPSA: 103.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.94
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5,8,9-tetrahydropurine-2,6-dione?

The IUPAC name of (4R)-7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5,8,9-tetrahydropurine-2,6-dione (CID 129112178) is (4R)-7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5,8,9-tetrahydropurine-2,6-dione.

What is the SMILES notation for (4R)-7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5,8,9-tetrahydropurine-2,6-dione?

The canonical SMILES for (4R)-7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5,8,9-tetrahydropurine-2,6-dione is COc1cc(CN2C(Oc3cccc(OC(F)(F)F)c3)N[C@H]3C2C(=O)N(CCCO)C(=O)N3C)ccc1Cl.

What is the InChIKey of (4R)-7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5,8,9-tetrahydropurine-2,6-dione?

The InChIKey is PMOMIBCOAKXAEM-SNCIUUNGSA-N. The full InChI is InChI=1S/C24H26ClF3N4O6/c1-30-20-19(21(34)31(23(30)35)9-4-10-33)32(13-14-7-8-17(25)18(11-14)36-2)22(29-20)37-15-5-3-6-16(12-15)38-24(26,27)28/h3,5-8,11-12,19-20,22,29,33H,4,9-10,13H2,1-2H3/t19?,20-,22?/m1/s1.

What are the key properties of (4R)-7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5,8,9-tetrahydropurine-2,6-dione?

(4R)-7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5,8,9-tetrahydropurine-2,6-dione has a molecular weight of 558.94 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-4,5,8,9-tetrahydropurine-2,6-dione is sourced from PubChem (CID 129112178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).