5-O-tert-butyl 1-O-methyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate

C26H28F3N7O7 — CID 137104171

About 5-O-tert-butyl 1-O-methyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate

5-O-tert-butyl 1-O-methyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (PubChem CID 137104171) has the molecular formula C26H28F3N7O7 and a molecular weight of 607.55 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: 5-O-tert-butyl 1-O-methyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
• PubChem CID: 137104171
• Molecular Formula: C26H28F3N7O7
• Molecular Weight: 607.55 g/mol
• Exact Mass: 607.20
• IUPAC Name: 5-O-tert-butyl 1-O-methyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
• SMILES: COC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C26H28F3N7O7/c1-25(2,3)43-17(37)10-9-16(22(40)42-4)33-20(38)13-5-7-15(8-6-13)36(23(41)26(27,28)29)12-14-11-31-19-18(32-14)21(39)35-24(30)34-19/h5-8,11,16H,9-10,12H2,1-4H3,(H,33,38)(H3,30,31,34,35,39)
• InChIKey: LHTJXKJXTOZCGN-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 199.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.55
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?

The IUPAC name of 5-O-tert-butyl 1-O-methyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (CID 137104171) is 5-O-tert-butyl 1-O-methyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate.

What is the SMILES notation for 5-O-tert-butyl 1-O-methyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?

The canonical SMILES for 5-O-tert-butyl 1-O-methyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is COC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.

What is the InChIKey of 5-O-tert-butyl 1-O-methyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?

The InChIKey is LHTJXKJXTOZCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O7/c1-25(2,3)43-17(37)10-9-16(22(40)42-4)33-20(38)13-5-7-15(8-6-13)36(23(41)26(27,28)29)12-14-11-31-19-18(32-14)21(39)35-24(30)34-19/h5-8,11,16H,9-10,12H2,1-4H3,(H,33,38)(H3,30,31,34,35,39).

What are the key properties of 5-O-tert-butyl 1-O-methyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?

5-O-tert-butyl 1-O-methyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate has a molecular weight of 607.55 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-tert-butyl 1-O-methyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 137104171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).