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

C32H45N7O13S — CID 146346718

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

2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 3-(2,3-dinitrooxypropoxy)propanoate (PubChem CID 146346718) has the molecular formula C32H45N7O13S and a molecular weight of 767.81 g/mol. Its IUPAC name is 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 3-(2,3-dinitrooxypropoxy)propanoate.

Molecular Properties

• Compound Name: 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 3-(2,3-dinitrooxypropoxy)propanoate
• PubChem CID: 146346718
• Molecular Formula: C32H45N7O13S
• Molecular Weight: 767.81 g/mol
• Exact Mass: 767.28
• IUPAC Name: 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 3-(2,3-dinitrooxypropoxy)propanoate
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCN(CCOC(=O)CCOCC(CO[N+](=O)[O-])O[N+](=O)[O-])CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1
• InChI: InChI=1S/C32H45N7O13S/c1-4-7-23-20-36(6-3)30-29(23)33-31(34-32(30)41)26-19-25(8-9-27(26)49-16-5-2)53(46,47)37-13-11-35(12-14-37)15-18-50-28(40)10-17-48-21-24(52-39(44)45)22-51-38(42)43/h8-9,19-20,24H,4-7,10-18,21-22H2,1-3H3,(H,33,34,41)
• InChIKey: YBTRCCSGPPOGHG-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 240.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.81
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 3-(2,3-dinitrooxypropoxy)propanoate?

The IUPAC name of 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 3-(2,3-dinitrooxypropoxy)propanoate (CID 146346718) is 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 3-(2,3-dinitrooxypropoxy)propanoate.

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

The canonical SMILES for 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 3-(2,3-dinitrooxypropoxy)propanoate is CCCOc1ccc(S(=O)(=O)N2CCN(CCOC(=O)CCOCC(CO[N+](=O)[O-])O[N+](=O)[O-])CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1.

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

The InChIKey is YBTRCCSGPPOGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O13S/c1-4-7-23-20-36(6-3)30-29(23)33-31(34-32(30)41)26-19-25(8-9-27(26)49-16-5-2)53(46,47)37-13-11-35(12-14-37)15-18-50-28(40)10-17-48-21-24(52-39(44)45)22-51-38(42)43/h8-9,19-20,24H,4-7,10-18,21-22H2,1-3H3,(H,33,34,41).

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

2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 3-(2,3-dinitrooxypropoxy)propanoate has a molecular weight of 767.81 g/mol, XLogP of 2.19, 22 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 3-(2,3-dinitrooxypropoxy)propanoate is sourced from PubChem (CID 146346718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).