3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate

C26H35N5O9S — CID 167060042

About 3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate

3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate (PubChem CID 167060042) has the molecular formula C26H35N5O9S and a molecular weight of 593.66 g/mol. Its IUPAC name is 3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: 3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate
• PubChem CID: 167060042
• Molecular Formula: C26H35N5O9S
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.22
• IUPAC Name: 3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate
• SMILES: [H]/N=C(\CCC)c1cc(=O)[nH]c(-c2cc(S(=O)(=O)N3CC(CCCOC(=O)CCCO[N+](=O)[O-])C3)ccc2OCC)n1
• InChI: InChI=1S/C26H35N5O9S/c1-3-7-21(27)22-15-24(32)29-26(28-22)20-14-19(10-11-23(20)38-4-2)41(36,37)30-16-18(17-30)8-5-12-39-25(33)9-6-13-40-31(34)35/h10-11,14-15,18,27H,3-9,12-13,16-17H2,1-2H3,(H,28,29,32)/b27-21+
• InChIKey: OSEWDGDUTDZWBH-SZXQPVLSSA-N
• XLogP: 2.94
• TPSA: 194.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate?

The IUPAC name of 3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate (CID 167060042) is 3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate.

What is the SMILES notation for 3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate?

The canonical SMILES for 3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate is [H]/N=C(\CCC)c1cc(=O)[nH]c(-c2cc(S(=O)(=O)N3CC(CCCOC(=O)CCCO[N+](=O)[O-])C3)ccc2OCC)n1.

What is the InChIKey of 3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate?

The InChIKey is OSEWDGDUTDZWBH-SZXQPVLSSA-N. The full InChI is InChI=1S/C26H35N5O9S/c1-3-7-21(27)22-15-24(32)29-26(28-22)20-14-19(10-11-23(20)38-4-2)41(36,37)30-16-18(17-30)8-5-12-39-25(33)9-6-13-40-31(34)35/h10-11,14-15,18,27H,3-9,12-13,16-17H2,1-2H3,(H,28,29,32)/b27-21+.

What are the key properties of 3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate?

3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate has a molecular weight of 593.66 g/mol, XLogP of 2.94, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate is sourced from PubChem (CID 167060042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).