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

C17H21N5O4 — CID 3159091

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

8-amino-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3159091) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 8-amino-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-amino-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 3159091
• Molecular Formula: C17H21N5O4
• Molecular Weight: 359.39 g/mol
• Exact Mass: 359.16
• IUPAC Name: 8-amino-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cc1cccc(OCC(O)Cn2c(N)nc3c2c(=O)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C17H21N5O4/c1-10-5-4-6-12(7-10)26-9-11(23)8-22-13-14(19-16(22)18)20(2)17(25)21(3)15(13)24/h4-7,11,23H,8-9H2,1-3H3,(H2,18,19)
• InChIKey: SDJKAPDKVVSFMA-UHFFFAOYSA-N
• XLogP: -0.24
• TPSA: 117.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.39
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-amino-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (CID 3159091) is 8-amino-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

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

The canonical SMILES for 8-amino-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is Cc1cccc(OCC(O)Cn2c(N)nc3c2c(=O)n(C)c(=O)n3C)c1.

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

The InChIKey is SDJKAPDKVVSFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-10-5-4-6-12(7-10)26-9-11(23)8-22-13-14(19-16(22)18)20(2)17(25)21(3)15(13)24/h4-7,11,23H,8-9H2,1-3H3,(H2,18,19).

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

8-amino-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 359.39 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-amino-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3159091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).