2-[[4-[2-(2-amino-1,7-dinitroso-4-oxopyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid

C20H19N7O8 — CID 175678750

About 2-[[4-[2-(2-amino-1,7-dinitroso-4-oxopyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid

2-[[4-[2-(2-amino-1,7-dinitroso-4-oxopyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid (PubChem CID 175678750) has the molecular formula C20H19N7O8 and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-[[4-[2-(2-amino-1,7-dinitroso-4-oxopyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(2-amino-1,7-dinitroso-4-oxopyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
• PubChem CID: 175678750
• Molecular Formula: C20H19N7O8
• Molecular Weight: 485.41 g/mol
• Exact Mass: 485.13
• IUPAC Name: 2-[[4-[2-(2-amino-1,7-dinitroso-4-oxopyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cn(N=O)c2n1N=O
• InChI: InChI=1S/C20H19N7O8/c21-20-23-17(31)15-12(9-26(24-34)18(15)27(20)25-35)6-3-10-1-4-11(5-2-10)16(30)22-13(19(32)33)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,22,30)(H,28,29)(H,32,33)(H2,21,23,31)
• InChIKey: IIOSFXRVUDUPRI-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 228.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.41
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-amino-1,7-dinitroso-4-oxopyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-[2-(2-amino-1,7-dinitroso-4-oxopyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid (CID 175678750) is 2-[[4-[2-(2-amino-1,7-dinitroso-4-oxopyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-[2-(2-amino-1,7-dinitroso-4-oxopyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-[2-(2-amino-1,7-dinitroso-4-oxopyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid is Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cn(N=O)c2n1N=O.

What is the InChIKey of 2-[[4-[2-(2-amino-1,7-dinitroso-4-oxopyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid?

The InChIKey is IIOSFXRVUDUPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O8/c21-20-23-17(31)15-12(9-26(24-34)18(15)27(20)25-35)6-3-10-1-4-11(5-2-10)16(30)22-13(19(32)33)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,22,30)(H,28,29)(H,32,33)(H2,21,23,31).

What are the key properties of 2-[[4-[2-(2-amino-1,7-dinitroso-4-oxopyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid?

2-[[4-[2-(2-amino-1,7-dinitroso-4-oxopyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid has a molecular weight of 485.41 g/mol, XLogP of 0.67, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(2-amino-1,7-dinitroso-4-oxopyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 175678750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).