sodium 1-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate

C23H21N8NaO11S — CID 169440728

About sodium 1-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate

sodium 1-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 169440728) has the molecular formula C23H21N8NaO11S and a molecular weight of 640.52 g/mol. Its IUPAC name is sodium 1-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

• Compound Name: sodium 1-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
• PubChem CID: 169440728
• Molecular Formula: C23H21N8NaO11S
• Molecular Weight: 640.52 g/mol
• Exact Mass: 640.09
• IUPAC Name: sodium 1-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)ON4C(=O)CC(S(=O)(=O)[O-])C4=O)C(=O)O)cc3)nc2c(=O)[nH]1.[Na+]
• InChI: InChI=1S/C23H22N8O11S.Na/c24-23-29-18-17(20(35)30-23)27-12(9-26-18)8-25-11-3-1-10(2-4-11)19(34)28-13(22(37)38)5-6-16(33)42-31-15(32)7-14(21(31)36)43(39,40)41;/h1-4,9,13-14,25H,5-8H2,(H,28,34)(H,37,38)(H,39,40,41)(H3,24,26,29,30,35);/q;+1/p-1/t13-,14?;/m0./s1
• InChIKey: VZYVGSKPAVAFKQ-GPFYXIAXSA-M
• XLogP: -4.99
• TPSA: 296.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.52
LogP ≤ 5	-4.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 1-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?

The IUPAC name of sodium 1-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate (CID 169440728) is sodium 1-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate.

What is the SMILES notation for sodium 1-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?

The canonical SMILES for sodium 1-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)ON4C(=O)CC(S(=O)(=O)[O-])C4=O)C(=O)O)cc3)nc2c(=O)[nH]1.[Na+].

What is the InChIKey of sodium 1-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?

The InChIKey is VZYVGSKPAVAFKQ-GPFYXIAXSA-M. The full InChI is InChI=1S/C23H22N8O11S.Na/c24-23-29-18-17(20(35)30-23)27-12(9-26-18)8-25-11-3-1-10(2-4-11)19(34)28-13(22(37)38)5-6-16(33)42-31-15(32)7-14(21(31)36)43(39,40)41;/h1-4,9,13-14,25H,5-8H2,(H,28,34)(H,37,38)(H,39,40,41)(H3,24,26,29,30,35);/q;+1/p-1/t13-,14?;/m0./s1.

What are the key properties of sodium 1-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?

sodium 1-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 640.52 g/mol, XLogP of -4.99, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 169440728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).