8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

C22H25N5O5 — CID 41476107

About 8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 41476107) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 41476107
• Molecular Formula: C22H25N5O5
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.19
• IUPAC Name: 8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cc1cccc(OC[C@@H](O)Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C22H25N5O5/c1-14-6-4-7-16(10-14)32-13-15(28)12-27-18-19(25(2)22(30)26(3)20(18)29)24-21(27)23-11-17-8-5-9-31-17/h4-10,15,28H,11-13H2,1-3H3,(H,23,24)/t15-/m0/s1
• InChIKey: CSYSNLFOGBBOKG-HNNXBMFYSA-N
• XLogP: 1.39
• TPSA: 116.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (CID 41476107) is 8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is Cc1cccc(OC[C@@H](O)Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1.

What is the InChIKey of 8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is CSYSNLFOGBBOKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-14-6-4-7-16(10-14)32-13-15(28)12-27-18-19(25(2)22(30)26(3)20(18)29)24-21(27)23-11-17-8-5-9-31-17/h4-10,15,28H,11-13H2,1-3H3,(H,23,24)/t15-/m0/s1.

What are the key properties of 8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 439.47 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 41476107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).