2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 2-propoxyacetate;2-hydroxypropane-1,2,3-tricarboxylic acid

C37H53N5O14S — CID 159840967

About 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 2-propoxyacetate;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 2-propoxyacetate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 159840967) has the molecular formula C37H53N5O14S and a molecular weight of 823.92 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 2-propoxyacetate;2-hydroxypropane-1,2,3-tricarboxylic acid.

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 2-propoxyacetate;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 159840967
• Molecular Formula: C37H53N5O14S
• Molecular Weight: 823.92 g/mol
• Exact Mass: 823.33
• 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 2-propoxyacetate;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CCCOCC(=O)OCCN1CCN(S(=O)(=O)c2ccc(OCCC)c(-c3nc4c(CCC)cn(CC)c4c(=O)[nH]3)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C31H45N5O7S.C6H8O7/c1-5-9-23-21-35(8-4)29-28(23)32-30(33-31(29)38)25-20-24(10-11-26(25)42-18-7-3)44(39,40)36-14-12-34(13-15-36)16-19-43-27(37)22-41-17-6-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h10-11,20-21H,5-9,12-19,22H2,1-4H3,(H,32,33,38);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: NORBUEWCKJUFEW-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 268.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.92
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-propoxyacetate;2-hydroxypropane-1,2,3-tricarboxylic acid?

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 2-propoxyacetate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 159840967) is 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 2-propoxyacetate;2-hydroxypropane-1,2,3-tricarboxylic acid.

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 2-propoxyacetate;2-hydroxypropane-1,2,3-tricarboxylic acid?

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 2-propoxyacetate;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCOCC(=O)OCCN1CCN(S(=O)(=O)c2ccc(OCCC)c(-c3nc4c(CCC)cn(CC)c4c(=O)[nH]3)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

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 2-propoxyacetate;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is NORBUEWCKJUFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O7S.C6H8O7/c1-5-9-23-21-35(8-4)29-28(23)32-30(33-31(29)38)25-20-24(10-11-26(25)42-18-7-3)44(39,40)36-14-12-34(13-15-36)16-19-43-27(37)22-41-17-6-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h10-11,20-21H,5-9,12-19,22H2,1-4H3,(H,32,33,38);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

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 2-propoxyacetate;2-hydroxypropane-1,2,3-tricarboxylic acid?

2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 2-propoxyacetate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 823.92 g/mol, XLogP of 2.18, 21 rotatable bonds, 5 hydrogen bond donors, and 14 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 2-propoxyacetate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 159840967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).