3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate

C26H37N5O7S — CID 135513456

About 3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate

3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate (PubChem CID 135513456) has the molecular formula C26H37N5O7S and a molecular weight of 563.68 g/mol. Its IUPAC name is 3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate.

Molecular Properties

• Compound Name: 3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate
• PubChem CID: 135513456
• Molecular Formula: C26H37N5O7S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.24
• IUPAC Name: 3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate
• SMILES: CCCOc1ccc(S(=O)(=O)N(CCCO)CCCOC(C)=O)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
• InChI: InChI=1S/C26H37N5O7S/c1-5-9-21-23-24(30(4)29-21)26(34)28-25(27-23)20-17-19(10-11-22(20)38-15-6-2)39(35,36)31(12-7-14-32)13-8-16-37-18(3)33/h10-11,17,32H,5-9,12-16H2,1-4H3,(H,27,28,34)
• InChIKey: PFUIIXJDQLTQNA-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 156.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate?

The IUPAC name of 3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate (CID 135513456) is 3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate.

What is the SMILES notation for 3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate?

The canonical SMILES for 3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate is CCCOc1ccc(S(=O)(=O)N(CCCO)CCCOC(C)=O)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.

What is the InChIKey of 3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate?

The InChIKey is PFUIIXJDQLTQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O7S/c1-5-9-21-23-24(30(4)29-21)26(34)28-25(27-23)20-17-19(10-11-22(20)38-15-6-2)39(35,36)31(12-7-14-32)13-8-16-37-18(3)33/h10-11,17,32H,5-9,12-16H2,1-4H3,(H,27,28,34).

What are the key properties of 3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate?

3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate has a molecular weight of 563.68 g/mol, XLogP of 2.39, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate is sourced from PubChem (CID 135513456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).