2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid

C25H31N5O6 — CID 135794245

About 2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid

2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid (PubChem CID 135794245) has the molecular formula C25H31N5O6 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid
• PubChem CID: 135794245
• Molecular Formula: C25H31N5O6
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.23
• IUPAC Name: 2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2[nH]c(CCCCCCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
• InChI: InChI=1S/C25H31N5O6/c26-25-29-21-18(23(34)30-25)14-17(27-21)7-5-3-1-2-4-6-15-8-10-16(11-9-15)22(33)28-19(24(35)36)12-13-20(31)32/h8-11,14,19H,1-7,12-13H2,(H,28,33)(H,31,32)(H,35,36)(H4,26,27,29,30,34)
• InChIKey: FQKDOXGONONDJX-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 191.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid (CID 135794245) is 2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid is Nc1nc2[nH]c(CCCCCCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1.

What is the InChIKey of 2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid?

The InChIKey is FQKDOXGONONDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O6/c26-25-29-21-18(23(34)30-25)14-17(27-21)7-5-3-1-2-4-6-15-8-10-16(11-9-15)22(33)28-19(24(35)36)12-13-20(31)32/h8-11,14,19H,1-7,12-13H2,(H,28,33)(H,31,32)(H,35,36)(H4,26,27,29,30,34).

What are the key properties of 2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid?

2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid has a molecular weight of 497.55 g/mol, XLogP of 2.62, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135794245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).