[(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate

C26H35N5O8S — CID 162678122

About [(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate

[(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate (PubChem CID 162678122) has the molecular formula C26H35N5O8S and a molecular weight of 577.66 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate
• PubChem CID: 162678122
• Molecular Formula: C26H35N5O8S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.22
• IUPAC Name: [(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCC([C@H](O)CO[N+](=O)[O-])CC2)cc1C1=NC(=O)C2C(=N1)C(CCC)=CN2C
• InChI: InChI=1S/C26H35N5O8S/c1-4-6-18-15-29(3)24-23(18)27-25(28-26(24)33)20-14-19(7-8-22(20)38-13-5-2)40(36,37)30-11-9-17(10-12-30)21(32)16-39-31(34)35/h7-8,14-15,17,21,24,32H,4-6,9-13,16H2,1-3H3/t21-,24?/m1/s1
• InChIKey: NCQGZTVGUKJLGJ-CILPGNKCSA-N
• XLogP: 2.17
• TPSA: 164.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate?

The IUPAC name of [(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate (CID 162678122) is [(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate.

What is the SMILES notation for [(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate?

The canonical SMILES for [(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate is CCCOc1ccc(S(=O)(=O)N2CCC([C@H](O)CO[N+](=O)[O-])CC2)cc1C1=NC(=O)C2C(=N1)C(CCC)=CN2C.

What is the InChIKey of [(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate?

The InChIKey is NCQGZTVGUKJLGJ-CILPGNKCSA-N. The full InChI is InChI=1S/C26H35N5O8S/c1-4-6-18-15-29(3)24-23(18)27-25(28-26(24)33)20-14-19(7-8-22(20)38-13-5-2)40(36,37)30-11-9-17(10-12-30)21(32)16-39-31(34)35/h7-8,14-15,17,21,24,32H,4-6,9-13,16H2,1-3H3/t21-,24?/m1/s1.

What are the key properties of [(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate?

[(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate has a molecular weight of 577.66 g/mol, XLogP of 2.17, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate is sourced from PubChem (CID 162678122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).