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

C21H18F3N7O7 — CID 135473856

IUPAC2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C21H18F3N7O7/c22-21(23,24)19(38)31(8-10-7-26-15-14(27-10)17(35)30-20(25)29-15)11-3-1-9(2-4-11)16(34)28-12(18(36)37)5-6-13(32)33/h1-4,7,12H,5-6,8H2,(H,28,34)(H,32,33)(H,36,37)(H3,25,26,29,30,35)
InChIKeyJMJXGSZJTKQYNO-UHFFFAOYSA-N
MW537.41 g/mol
LogP0.44
Rot. Bonds9

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

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioic acid (PubChem CID 135473856) has the molecular formula C21H18F3N7O7 and a molecular weight of 537.41 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioic acid
PubChem CID135473856
Molecular FormulaC21H18F3N7O7
Molecular Weight537.41 g/mol
Exact Mass537.12
IUPAC Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C21H18F3N7O7/c22-21(23,24)19(38)31(8-10-7-26-15-14(27-10)17(35)30-20(25)29-15)11-3-1-9(2-4-11)16(34)28-12(18(36)37)5-6-13(32)33/h1-4,7,12H,5-6,8H2,(H,28,34)(H,32,33)(H,36,37)(H3,25,26,29,30,35)
InChIKeyJMJXGSZJTKQYNO-UHFFFAOYSA-N
XLogP0.44
TPSA221.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.41
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioic acid (CID 135473856) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioic acid is Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioic acid?
The InChIKey is JMJXGSZJTKQYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O7/c22-21(23,24)19(38)31(8-10-7-26-15-14(27-10)17(35)30-20(25)29-15)11-3-1-9(2-4-11)16(34)28-12(18(36)37)5-6-13(32)33/h1-4,7,12H,5-6,8H2,(H,28,34)(H,32,33)(H,36,37)(H3,25,26,29,30,35).
What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioic acid?
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioic acid has a molecular weight of 537.41 g/mol, XLogP of 0.44, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135473856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).