4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C42H35F2N9O9 — CID 136642204

About 4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 136642204) has the molecular formula C42H35F2N9O9 and a molecular weight of 847.79 g/mol. Its IUPAC name is 4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 136642204
• Molecular Formula: C42H35F2N9O9
• Molecular Weight: 847.79 g/mol
• Exact Mass: 847.25
• IUPAC Name: 4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CC(CCC(=O)NCCNC(=O)c1ccc(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
• InChI: InChI=1S/C42H35F2N9O9/c1-19(50-39(58)20-3-6-22(7-4-20)48-17-23-18-49-37-36(51-23)40(59)53-42(45)52-37)2-9-34(56)46-10-11-47-38(57)21-5-8-24(41(60)61)25(12-21)35-26-13-28(43)30(54)15-32(26)62-33-16-31(55)29(44)14-27(33)35/h3-8,12-16,18-19,48,54H,2,9-11,17H2,1H3,(H,46,56)(H,47,57)(H,50,58)(H,60,61)(H3,45,49,52,53,59)
• InChIKey: ZCYBWTPVVDGZGU-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 284.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.79
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 136642204) is 4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(CCC(=O)NCCNC(=O)c1ccc(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.

What is the InChIKey of 4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is ZCYBWTPVVDGZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F2N9O9/c1-19(50-39(58)20-3-6-22(7-4-20)48-17-23-18-49-37-36(51-23)40(59)53-42(45)52-37)2-9-34(56)46-10-11-47-38(57)21-5-8-24(41(60)61)25(12-21)35-26-13-28(43)30(54)15-32(26)62-33-16-31(55)29(44)14-27(33)35/h3-8,12-16,18-19,48,54H,2,9-11,17H2,1H3,(H,46,56)(H,47,57)(H,50,58)(H,60,61)(H3,45,49,52,53,59).

What are the key properties of 4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 847.79 g/mol, XLogP of 3.91, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoylamino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 136642204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).