2-[3-[(2S)-2,3-dinitrooxypropoxy]propanoyloxy]-2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]butanedioic acid

C38H51N7O19S — CID 166692429

About 2-[3-[(2S)-2,3-dinitrooxypropoxy]propanoyloxy]-2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]butanedioic acid

2-[3-[(2S)-2,3-dinitrooxypropoxy]propanoyloxy]-2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]butanedioic acid (PubChem CID 166692429) has the molecular formula C38H51N7O19S and a molecular weight of 941.92 g/mol. Its IUPAC name is 2-[3-[(2S)-2,3-dinitrooxypropoxy]propanoyloxy]-2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[(2S)-2,3-dinitrooxypropoxy]propanoyloxy]-2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]butanedioic acid
• PubChem CID: 166692429
• Molecular Formula: C38H51N7O19S
• Molecular Weight: 941.92 g/mol
• Exact Mass: 941.30
• IUPAC Name: 2-[3-[(2S)-2,3-dinitrooxypropoxy]propanoyloxy]-2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]butanedioic acid
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCN(CCOC(=O)CC(CC(=O)O)(OC(=O)CCOC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])C(=O)O)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1
• InChI: InChI=1S/C38H51N7O19S/c1-4-7-25-22-42(6-3)34-33(25)39-35(40-36(34)50)28-19-27(8-9-29(28)60-16-5-2)65(57,58)43-13-11-41(12-14-43)15-18-61-32(49)21-38(37(51)52,20-30(46)47)63-31(48)10-17-59-23-26(64-45(55)56)24-62-44(53)54/h8-9,19,22,26H,4-7,10-18,20-21,23-24H2,1-3H3,(H,46,47)(H,51,52)(H,39,40,50)/t26-,38?/m0/s1
• InChIKey: OZRZTLJRYAOVLQ-MQCYKSAASA-N
• XLogP: 1.43
• TPSA: 341.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.92
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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-[3-[(2S)-2,3-dinitrooxypropoxy]propanoyloxy]-2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]butanedioic acid?

The IUPAC name of 2-[3-[(2S)-2,3-dinitrooxypropoxy]propanoyloxy]-2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]butanedioic acid (CID 166692429) is 2-[3-[(2S)-2,3-dinitrooxypropoxy]propanoyloxy]-2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]butanedioic acid.

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

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

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

The InChIKey is OZRZTLJRYAOVLQ-MQCYKSAASA-N. The full InChI is InChI=1S/C38H51N7O19S/c1-4-7-25-22-42(6-3)34-33(25)39-35(40-36(34)50)28-19-27(8-9-29(28)60-16-5-2)65(57,58)43-13-11-41(12-14-43)15-18-61-32(49)21-38(37(51)52,20-30(46)47)63-31(48)10-17-59-23-26(64-45(55)56)24-62-44(53)54/h8-9,19,22,26H,4-7,10-18,20-21,23-24H2,1-3H3,(H,46,47)(H,51,52)(H,39,40,50)/t26-,38?/m0/s1.

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

2-[3-[(2S)-2,3-dinitrooxypropoxy]propanoyloxy]-2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]butanedioic acid has a molecular weight of 941.92 g/mol, XLogP of 1.43, 28 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S)-2,3-dinitrooxypropoxy]propanoyloxy]-2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 166692429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).