7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione

C17H17N5O6S — CID 2950789

About 7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione

7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 2950789) has the molecular formula C17H17N5O6S and a molecular weight of 419.42 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 2950789
• Molecular Formula: C17H17N5O6S
• Molecular Weight: 419.42 g/mol
• Exact Mass: 419.09
• IUPAC Name: 7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(ncn2CC(O)CN2C(=O)c3ccccc3S2(=O)=O)n(C)c1=O
• InChI: InChI=1S/C17H17N5O6S/c1-19-14-13(16(25)20(2)17(19)26)21(9-18-14)7-10(23)8-22-15(24)11-5-3-4-6-12(11)29(22,27)28/h3-6,9-10,23H,7-8H2,1-2H3
• InChIKey: CXLJNHSKZBCPIR-UHFFFAOYSA-N
• XLogP: -1.36
• TPSA: 136.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.42
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione (CID 2950789) is 7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(O)CN2C(=O)c3ccccc3S2(=O)=O)n(C)c1=O.

What is the InChIKey of 7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is CXLJNHSKZBCPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O6S/c1-19-14-13(16(25)20(2)17(19)26)21(9-18-14)7-10(23)8-22-15(24)11-5-3-4-6-12(11)29(22,27)28/h3-6,9-10,23H,7-8H2,1-2H3.

What are the key properties of 7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione?

7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 419.42 g/mol, XLogP of -1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 2950789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).