7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione

C23H25N5O5 — CID 988450

About 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione

7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione (PubChem CID 988450) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione
• PubChem CID: 988450
• Molecular Formula: C23H25N5O5
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.19
• IUPAC Name: 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione
• SMILES: COc1ccc(OC[C@H](O)Cn2c(Nc3cccc(C)c3)nc3c2c(=O)[nH]c(=O)n3C)cc1
• InChI: InChI=1S/C23H25N5O5/c1-14-5-4-6-15(11-14)24-22-25-20-19(21(30)26-23(31)27(20)2)28(22)12-16(29)13-33-18-9-7-17(32-3)8-10-18/h4-11,16,29H,12-13H2,1-3H3,(H,24,25)(H,26,30,31)/t16-/m1/s1
• InChIKey: YTZHOACUHGFTPL-MRXNPFEDSA-N
• XLogP: 1.92
• TPSA: 123.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione?

The IUPAC name of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione (CID 988450) is 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione.

What is the SMILES notation for 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione?

The canonical SMILES for 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione is COc1ccc(OC[C@H](O)Cn2c(Nc3cccc(C)c3)nc3c2c(=O)[nH]c(=O)n3C)cc1.

What is the InChIKey of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione?

The InChIKey is YTZHOACUHGFTPL-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-14-5-4-6-15(11-14)24-22-25-20-19(21(30)26-23(31)27(20)2)28(22)12-16(29)13-33-18-9-7-17(32-3)8-10-18/h4-11,16,29H,12-13H2,1-3H3,(H,24,25)(H,26,30,31)/t16-/m1/s1.

What are the key properties of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione?

7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione has a molecular weight of 451.48 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione is sourced from PubChem (CID 988450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).