3-[(2S)-2,3-dinitrooxypropoxy]propanoic acid;5-ethoxy-3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]oxycarbonyl-3-hydroxy-5-oxopentanoic acid

C38H53N7O20S — CID 175774488

About 3-[(2S)-2,3-dinitrooxypropoxy]propanoic acid;5-ethoxy-3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]oxycarbonyl-3-hydroxy-5-oxopentanoic acid

3-[(2S)-2,3-dinitrooxypropoxy]propanoic acid;5-ethoxy-3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]oxycarbonyl-3-hydroxy-5-oxopentanoic acid (PubChem CID 175774488) has the molecular formula C38H53N7O20S and a molecular weight of 959.94 g/mol. Its IUPAC name is 3-[(2S)-2,3-dinitrooxypropoxy]propanoic acid;5-ethoxy-3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]oxycarbonyl-3-hydroxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-2,3-dinitrooxypropoxy]propanoic acid;5-ethoxy-3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]oxycarbonyl-3-hydroxy-5-oxopentanoic acid
• PubChem CID: 175774488
• Molecular Formula: C38H53N7O20S
• Molecular Weight: 959.94 g/mol
• Exact Mass: 959.31
• IUPAC Name: 3-[(2S)-2,3-dinitrooxypropoxy]propanoic acid;5-ethoxy-3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]oxycarbonyl-3-hydroxy-5-oxopentanoic acid
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCN(OC(=O)C(O)(CC(=O)O)CC(=O)OCC)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1.O=C(O)CCOC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
• InChI: InChI=1S/C32H43N5O11S.C6H10N2O9/c1-5-9-21-20-35(7-3)28-27(21)33-29(34-30(28)41)23-17-22(10-11-24(23)47-16-6-2)49(44,45)37-14-12-36(13-15-37)48-31(42)32(43,18-25(38)39)19-26(40)46-8-4;9-6(10)1-2-15-3-5(17-8(13)14)4-16-7(11)12/h10-11,17,20,43H,5-9,12-16,18-19H2,1-4H3,(H,38,39)(H,33,34,41);5H,1-4H2,(H,9,10)/t;5-/m.0/s1
• InChIKey: HPNONQMWVJVYJO-ZSCHJXSPSA-N
• XLogP: 1.34
• TPSA: 361.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.94
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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 3-[(2S)-2,3-dinitrooxypropoxy]propanoic acid;5-ethoxy-3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]oxycarbonyl-3-hydroxy-5-oxopentanoic acid?

The IUPAC name of 3-[(2S)-2,3-dinitrooxypropoxy]propanoic acid;5-ethoxy-3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]oxycarbonyl-3-hydroxy-5-oxopentanoic acid (CID 175774488) is 3-[(2S)-2,3-dinitrooxypropoxy]propanoic acid;5-ethoxy-3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]oxycarbonyl-3-hydroxy-5-oxopentanoic acid.

What is the SMILES notation for 3-[(2S)-2,3-dinitrooxypropoxy]propanoic acid;5-ethoxy-3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]oxycarbonyl-3-hydroxy-5-oxopentanoic acid?

The canonical SMILES for 3-[(2S)-2,3-dinitrooxypropoxy]propanoic acid;5-ethoxy-3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]oxycarbonyl-3-hydroxy-5-oxopentanoic acid is CCCOc1ccc(S(=O)(=O)N2CCN(OC(=O)C(O)(CC(=O)O)CC(=O)OCC)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1.O=C(O)CCOC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].

What is the InChIKey of 3-[(2S)-2,3-dinitrooxypropoxy]propanoic acid;5-ethoxy-3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]oxycarbonyl-3-hydroxy-5-oxopentanoic acid?

The InChIKey is HPNONQMWVJVYJO-ZSCHJXSPSA-N. The full InChI is InChI=1S/C32H43N5O11S.C6H10N2O9/c1-5-9-21-20-35(7-3)28-27(21)33-29(34-30(28)41)23-17-22(10-11-24(23)47-16-6-2)49(44,45)37-14-12-36(13-15-37)48-31(42)32(43,18-25(38)39)19-26(40)46-8-4;9-6(10)1-2-15-3-5(17-8(13)14)4-16-7(11)12/h10-11,17,20,43H,5-9,12-16,18-19H2,1-4H3,(H,38,39)(H,33,34,41);5H,1-4H2,(H,9,10)/t;5-/m.0/s1.

What are the key properties of 3-[(2S)-2,3-dinitrooxypropoxy]propanoic acid;5-ethoxy-3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]oxycarbonyl-3-hydroxy-5-oxopentanoic acid?

3-[(2S)-2,3-dinitrooxypropoxy]propanoic acid;5-ethoxy-3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]oxycarbonyl-3-hydroxy-5-oxopentanoic acid has a molecular weight of 959.94 g/mol, XLogP of 1.34, 26 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2,3-dinitrooxypropoxy]propanoic acid;5-ethoxy-3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]oxycarbonyl-3-hydroxy-5-oxopentanoic acid is sourced from PubChem (CID 175774488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).