7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione

C21H28N6O4 — CID 41000325

About 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione

7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione (PubChem CID 41000325) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
• PubChem CID: 41000325
• Molecular Formula: C21H28N6O4
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.22
• IUPAC Name: 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
• SMILES: CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2)CC1
• InChI: InChI=1S/C21H28N6O4/c1-23-9-11-26(12-10-23)20-22-18-17(19(29)25(3)21(30)24(18)2)27(20)13-15(28)14-31-16-7-5-4-6-8-16/h4-8,15,28H,9-14H2,1-3H3/t15-/m0/s1
• InChIKey: BIWMSCMHHHZPHB-HNNXBMFYSA-N
• XLogP: -0.37
• TPSA: 97.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?

The IUPAC name of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione (CID 41000325) is 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione.

What is the SMILES notation for 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?

The canonical SMILES for 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione is CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2)CC1.

What is the InChIKey of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?

The InChIKey is BIWMSCMHHHZPHB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-23-9-11-26(12-10-23)20-22-18-17(19(29)25(3)21(30)24(18)2)27(20)13-15(28)14-31-16-7-5-4-6-8-16/h4-8,15,28H,9-14H2,1-3H3/t15-/m0/s1.

What are the key properties of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?

7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 428.49 g/mol, XLogP of -0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 41000325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).