2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate

C24H31N5O8S — CID 135798066

About 2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate

2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate (PubChem CID 135798066) has the molecular formula C24H31N5O8S and a molecular weight of 549.61 g/mol. Its IUPAC name is 2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate
• PubChem CID: 135798066
• Molecular Formula: C24H31N5O8S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.19
• IUPAC Name: 2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate
• SMILES: CCOc1ccc(S(=O)(=O)N(CCOC(C)=O)CCOC(C)=O)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
• InChI: InChI=1S/C24H31N5O8S/c1-6-19-21-22(28(5)27-19)24(32)26-23(25-21)18-14-17(8-9-20(18)35-7-2)38(33,34)29(10-12-36-15(3)30)11-13-37-16(4)31/h8-9,14H,6-7,10-13H2,1-5H3,(H,25,26,32)
• InChIKey: QYDWNTSGNLITJT-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 162.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate?

The IUPAC name of 2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate (CID 135798066) is 2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate.

What is the SMILES notation for 2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate?

The canonical SMILES for 2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate is CCOc1ccc(S(=O)(=O)N(CCOC(C)=O)CCOC(C)=O)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1.

What is the InChIKey of 2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate?

The InChIKey is QYDWNTSGNLITJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O8S/c1-6-19-21-22(28(5)27-19)24(32)26-23(25-21)18-14-17(8-9-20(18)35-7-2)38(33,34)29(10-12-36-15(3)30)11-13-37-16(4)31/h8-9,14H,6-7,10-13H2,1-5H3,(H,25,26,32).

What are the key properties of 2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate?

2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate has a molecular weight of 549.61 g/mol, XLogP of 1.40, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate is sourced from PubChem (CID 135798066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).