2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid

C19H18N8O7 — CID 146158509

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid (PubChem CID 146158509) has the molecular formula C19H18N8O7 and a molecular weight of 470.40 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid
• PubChem CID: 146158509
• Molecular Formula: C19H18N8O7
• Molecular Weight: 470.40 g/mol
• Exact Mass: 470.13
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N(N=O)C(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C19H18N8O7/c20-19-24-15-14(16(30)25-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)17(31)27(26-34)12(18(32)33)5-6-13(28)29/h1-4,8,12,21H,5-7H2,(H,28,29)(H,32,33)(H3,20,22,24,25,30)
• InChIKey: QPQDSWYBXPBZPJ-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 233.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.40
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid (CID 146158509) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid is Nc1nc2ncc(CNc3ccc(C(=O)N(N=O)C(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid?

The InChIKey is QPQDSWYBXPBZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O7/c20-19-24-15-14(16(30)25-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)17(31)27(26-34)12(18(32)33)5-6-13(28)29/h1-4,8,12,21H,5-7H2,(H,28,29)(H,32,33)(H3,20,22,24,25,30).

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid has a molecular weight of 470.40 g/mol, XLogP of 0.35, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-nitrosoamino]pentanedioic acid is sourced from PubChem (CID 146158509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).