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

C20H21N7O6 — CID 135415773

IUPAC2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
SMILESCN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)
InChIKeyHLIXOCXUWGDBNP-UHFFFAOYSA-N
MW455.43 g/mol
LogP-0.02
Rot. Bonds9

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

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135415773) has the molecular formula C20H21N7O6 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
PubChem CID135415773
Molecular FormulaC20H21N7O6
Molecular Weight455.43 g/mol
Exact Mass455.16
IUPAC Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
SMILESCN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)
InChIKeyHLIXOCXUWGDBNP-UHFFFAOYSA-N
XLogP-0.02
TPSA204.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 136766503
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-hydrazinylamino]benzoyl]amino]pentanedioic acid
CID 174705983
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2-methoxyacetyl)amino]benzoyl]amino]pentanedioic acid
CID 136791474
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-sulfoamino]benzoyl]amino]pentanedioic acid
CID 175291123
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(3-chloropropanoyl)amino]benzoyl]amino]pentanedioic acid
CID 135399073
2-[[4-[(2-amino-4-sulfanylidene-1H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 54606976
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid
CID 177117060
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;1,1-dimethylhydrazine
CID 145418850
(2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 163598298
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(1,6-diaminohexyl)amino]benzoyl]amino]pentanedioic acid
CID 175276756
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid (CID 135415773) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid is CN(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-methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is HLIXOCXUWGDBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31).
What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 455.43 g/mol, XLogP of -0.02, 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-methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135415773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).