2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate

C27H36N6O8S — CID 137315704

About 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate

2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate (PubChem CID 137315704) has the molecular formula C27H36N6O8S and a molecular weight of 604.69 g/mol. Its IUPAC name is 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate.

Molecular Properties

• Compound Name: 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate
• PubChem CID: 137315704
• Molecular Formula: C27H36N6O8S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.23
• IUPAC Name: 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCN(CCO[N+](=O)[O-])CC2)cc1-c1nc2c(CCC)c(C=O)n(CC)c2c(=O)[nH]1
• InChI: InChI=1S/C27H36N6O8S/c1-4-7-20-22(18-34)32(6-3)25-24(20)28-26(29-27(25)35)21-17-19(8-9-23(21)40-15-5-2)42(38,39)31-12-10-30(11-13-31)14-16-41-33(36)37/h8-9,17-18H,4-7,10-16H2,1-3H3,(H,28,29,35)
• InChIKey: HWKPVTOZANINQE-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 169.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate?

The IUPAC name of 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate (CID 137315704) is 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate.

What is the SMILES notation for 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate?

The canonical SMILES for 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate is CCCOc1ccc(S(=O)(=O)N2CCN(CCO[N+](=O)[O-])CC2)cc1-c1nc2c(CCC)c(C=O)n(CC)c2c(=O)[nH]1.

What is the InChIKey of 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate?

The InChIKey is HWKPVTOZANINQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O8S/c1-4-7-20-22(18-34)32(6-3)25-24(20)28-26(29-27(25)35)21-17-19(8-9-23(21)40-15-5-2)42(38,39)31-12-10-30(11-13-31)14-16-41-33(36)37/h8-9,17-18H,4-7,10-16H2,1-3H3,(H,28,29,35).

What are the key properties of 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate?

2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate has a molecular weight of 604.69 g/mol, XLogP of 2.48, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate is sourced from PubChem (CID 137315704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).