4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid

C19H22N10O6 — CID 136610287

About 4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid

4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid (PubChem CID 136610287) has the molecular formula C19H22N10O6 and a molecular weight of 486.45 g/mol. Its IUPAC name is 4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid
• PubChem CID: 136610287
• Molecular Formula: C19H22N10O6
• Molecular Weight: 486.45 g/mol
• Exact Mass: 486.17
• IUPAC Name: 4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid
• SMILES: NOC(=O)C(N)(N)CC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C19H22N10O6/c20-18-28-13-12(15(31)29-18)26-10(7-25-13)6-24-9-3-1-8(2-4-9)14(30)27-11(16(32)33)5-19(21,22)17(34)35-23/h1-4,7,11,24H,5-6,21-23H2,(H,27,30)(H,32,33)(H3,20,25,28,29,31)
• InChIKey: XUBYMMZIWXLEOQ-UHFFFAOYSA-N
• XLogP: -2.49
• TPSA: 280.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid?

The IUPAC name of 4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid (CID 136610287) is 4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid.

What is the SMILES notation for 4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid?

The canonical SMILES for 4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid is NOC(=O)C(N)(N)CC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of 4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid?

The InChIKey is XUBYMMZIWXLEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N10O6/c20-18-28-13-12(15(31)29-18)26-10(7-25-13)6-24-9-3-1-8(2-4-9)14(30)27-11(16(32)33)5-19(21,22)17(34)35-23/h1-4,7,11,24H,5-6,21-23H2,(H,27,30)(H,32,33)(H3,20,25,28,29,31).

What are the key properties of 4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid?

4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid has a molecular weight of 486.45 g/mol, XLogP of -2.49, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid is sourced from PubChem (CID 136610287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).