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

C22H23N7O8 — CID 136791474

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

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2-methoxyacetyl)amino]benzoyl]amino]pentanedioic acid (PubChem CID 136791474) has the molecular formula C22H23N7O8 and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2-methoxyacetyl)amino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2-methoxyacetyl)amino]benzoyl]amino]pentanedioic acid
• PubChem CID: 136791474
• Molecular Formula: C22H23N7O8
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.16
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2-methoxyacetyl)amino]benzoyl]amino]pentanedioic acid
• SMILES: COCC(=O)N(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C22H23N7O8/c1-37-10-15(30)29(9-12-8-24-18-17(25-12)20(34)28-22(23)27-18)13-4-2-11(3-5-13)19(33)26-14(21(35)36)6-7-16(31)32/h2-5,8,14H,6-7,9-10H2,1H3,(H,26,33)(H,31,32)(H,35,36)(H3,23,24,27,28,34)
• InChIKey: ADSJALZQROQVFP-UHFFFAOYSA-N
• XLogP: -0.48
• TPSA: 230.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2-methoxyacetyl)amino]benzoyl]amino]pentanedioic acid (CID 136791474) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2-methoxyacetyl)amino]benzoyl]amino]pentanedioic acid.

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

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2-methoxyacetyl)amino]benzoyl]amino]pentanedioic acid is COCC(=O)N(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.

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

The InChIKey is ADSJALZQROQVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O8/c1-37-10-15(30)29(9-12-8-24-18-17(25-12)20(34)28-22(23)27-18)13-4-2-11(3-5-13)19(33)26-14(21(35)36)6-7-16(31)32/h2-5,8,14H,6-7,9-10H2,1H3,(H,26,33)(H,31,32)(H,35,36)(H3,23,24,27,28,34).

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

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2-methoxyacetyl)amino]benzoyl]amino]pentanedioic acid has a molecular weight of 513.47 g/mol, XLogP of -0.48, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2-methoxyacetyl)amino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 136791474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).