7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione

C23H29N7O5 — CID 40615100

About 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione

7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 40615100) has the molecular formula C23H29N7O5 and a molecular weight of 483.53 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione
• PubChem CID: 40615100
• Molecular Formula: C23H29N7O5
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.22
• IUPAC Name: 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione
• SMILES: COc1ccc(OC[C@H](O)Cn2c(NCCCn3ccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
• InChI: InChI=1S/C23H29N7O5/c1-27-20-19(21(32)28(2)23(27)33)30(22(26-20)25-9-4-11-29-12-10-24-15-29)13-16(31)14-35-18-7-5-17(34-3)6-8-18/h5-8,10,12,15-16,31H,4,9,11,13-14H2,1-3H3,(H,25,26)/t16-/m1/s1
• InChIKey: HSXNPLHSZWNYHE-MRXNPFEDSA-N
• XLogP: 0.58
• TPSA: 130.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione (CID 40615100) is 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione is COc1ccc(OC[C@H](O)Cn2c(NCCCn3ccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1.

What is the InChIKey of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione?

The InChIKey is HSXNPLHSZWNYHE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N7O5/c1-27-20-19(21(32)28(2)23(27)33)30(22(26-20)25-9-4-11-29-12-10-24-15-29)13-16(31)14-35-18-7-5-17(34-3)6-8-18/h5-8,10,12,15-16,31H,4,9,11,13-14H2,1-3H3,(H,25,26)/t16-/m1/s1.

What are the key properties of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione?

7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 483.53 g/mol, XLogP of 0.58, 11 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]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 40615100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).