2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]-1H-imidazole-2-carbonyl]amino]pentanedioic acid

C16H15N9O6 — CID 167603608

About 2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]-1H-imidazole-2-carbonyl]amino]pentanedioic acid

2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]-1H-imidazole-2-carbonyl]amino]pentanedioic acid (PubChem CID 167603608) has the molecular formula C16H15N9O6 and a molecular weight of 429.35 g/mol. Its IUPAC name is 2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]-1H-imidazole-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]-1H-imidazole-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 167603608
• Molecular Formula: C16H15N9O6
• Molecular Weight: 429.35 g/mol
• Exact Mass: 429.11
• IUPAC Name: 2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]-1H-imidazole-2-carbonyl]amino]pentanedioic acid
• SMILES: Nc1nc2ncc(C=Nc3cnc(C(=O)NC(CCC(=O)O)C(=O)O)[nH]3)nc2c(=O)[nH]1
• InChI: InChI=1S/C16H15N9O6/c17-16-24-11-10(13(28)25-16)21-6(4-19-11)3-18-8-5-20-12(23-8)14(29)22-7(15(30)31)1-2-9(26)27/h3-5,7H,1-2H2,(H,20,23)(H,22,29)(H,26,27)(H,30,31)(H3,17,19,24,25,28)
• InChIKey: KBSMYUGEELGGES-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 242.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.35
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]-1H-imidazole-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of 2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]-1H-imidazole-2-carbonyl]amino]pentanedioic acid (CID 167603608) is 2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]-1H-imidazole-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]-1H-imidazole-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]-1H-imidazole-2-carbonyl]amino]pentanedioic acid is Nc1nc2ncc(C=Nc3cnc(C(=O)NC(CCC(=O)O)C(=O)O)[nH]3)nc2c(=O)[nH]1.

What is the InChIKey of 2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]-1H-imidazole-2-carbonyl]amino]pentanedioic acid?

The InChIKey is KBSMYUGEELGGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N9O6/c17-16-24-11-10(13(28)25-16)21-6(4-19-11)3-18-8-5-20-12(23-8)14(29)22-7(15(30)31)1-2-9(26)27/h3-5,7H,1-2H2,(H,20,23)(H,22,29)(H,26,27)(H,30,31)(H3,17,19,24,25,28).

What are the key properties of 2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]-1H-imidazole-2-carbonyl]amino]pentanedioic acid?

2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]-1H-imidazole-2-carbonyl]amino]pentanedioic acid has a molecular weight of 429.35 g/mol, XLogP of -1.18, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylideneamino]-1H-imidazole-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 167603608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).