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

C21H29N5O4 — CID 980664

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

8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 980664) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 980664
• Molecular Formula: C21H29N5O4
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.22
• IUPAC Name: 8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• SMILES: CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1C
• InChI: InChI=1S/C21H29N5O4/c1-6-25(7-2)20-22-18-17(19(28)24(5)21(29)23(18)4)26(20)12-15(27)13-30-16-11-9-8-10-14(16)3/h8-11,15,27H,6-7,12-13H2,1-5H3/t15-/m0/s1
• InChIKey: FXUGEQWQIDFYGB-HNNXBMFYSA-N
• XLogP: 1.03
• TPSA: 94.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (CID 980664) is 8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

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

The canonical SMILES for 8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1C.

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

The InChIKey is FXUGEQWQIDFYGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-6-25(7-2)20-22-18-17(19(28)24(5)21(29)23(18)4)26(20)12-15(27)13-30-16-11-9-8-10-14(16)3/h8-11,15,27H,6-7,12-13H2,1-5H3/t15-/m0/s1.

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

8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 415.49 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 980664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).