7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione

C23H25N7O5 — CID 27545556

About 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione

7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione (PubChem CID 27545556) has the molecular formula C23H25N7O5 and a molecular weight of 479.50 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
• PubChem CID: 27545556
• Molecular Formula: C23H25N7O5
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.19
• IUPAC Name: 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
• SMILES: COc1ccc(OC[C@H](O)Cn2c(N/N=C\c3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
• InChI: InChI=1S/C23H25N7O5/c1-28-20-19(21(32)29(2)23(28)33)30(22(26-20)27-25-12-15-5-4-10-24-11-15)13-16(31)14-35-18-8-6-17(34-3)7-9-18/h4-12,16,31H,13-14H2,1-3H3,(H,26,27)/b25-12-/t16-/m1/s1
• InChIKey: GRFGGNPMGJMPKR-YQWDGLBASA-N
• XLogP: 0.72
• TPSA: 137.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?

The IUPAC name of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione (CID 27545556) is 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione.

What is the SMILES notation for 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?

The canonical SMILES for 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione is COc1ccc(OC[C@H](O)Cn2c(N/N=C\c3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1.

What is the InChIKey of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?

The InChIKey is GRFGGNPMGJMPKR-YQWDGLBASA-N. The full InChI is InChI=1S/C23H25N7O5/c1-28-20-19(21(32)29(2)23(28)33)30(22(26-20)27-25-12-15-5-4-10-24-11-15)13-16(31)14-35-18-8-6-17(34-3)7-9-18/h4-12,16,31H,13-14H2,1-3H3,(H,26,27)/b25-12-/t16-/m1/s1.

What are the key properties of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?

7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione has a molecular weight of 479.50 g/mol, XLogP of 0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 27545556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).