2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

C23H27N7O9 — CID 135402452

About 2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135402452) has the molecular formula C23H27N7O9 and a molecular weight of 545.51 g/mol. Its IUPAC name is 2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 135402452
• Molecular Formula: C23H27N7O9
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.19
• IUPAC Name: 2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
• SMILES: CCOC(=O)C(=O)N1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C23H27N7O9/c1-2-39-22(38)20(35)30-13(10-26-17-16(30)19(34)29-23(24)28-17)9-25-12-5-3-11(4-6-12)18(33)27-14(21(36)37)7-8-15(31)32/h3-6,13-14,25H,2,7-10H2,1H3,(H,27,33)(H,31,32)(H,36,37)(H4,24,26,28,29,34)
• InChIKey: MJQUXXBWWPKVDB-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 246.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (CID 135402452) is 2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is CCOC(=O)C(=O)N1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.

What is the InChIKey of 2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is MJQUXXBWWPKVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O9/c1-2-39-22(38)20(35)30-13(10-26-17-16(30)19(34)29-23(24)28-17)9-25-12-5-3-11(4-6-12)18(33)27-14(21(36)37)7-8-15(31)32/h3-6,13-14,25H,2,7-10H2,1H3,(H,27,33)(H,31,32)(H,36,37)(H4,24,26,28,29,34).

What are the key properties of 2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 545.51 g/mol, XLogP of -0.80, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135402452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).