2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid

C20H24FN7O6 — CID 174976539

IUPAC2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid
SMILESCN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)OF)C(=O)O)cc1
InChIInChI=1S/C20H24FN7O6/c1-28-12(9-24-16-15(28)18(31)27-20(22)26-16)8-23-11-4-2-10(3-5-11)17(30)25-13(19(32)33)6-7-14(29)34-21/h2-5,12-13,23H,6-9H2,1H3,(H,25,30)(H,32,33)(H4,22,24,26,27,31)
InChIKeyBLLQXCUDISTYGG-UHFFFAOYSA-N
MW477.45 g/mol
LogP0.09
Rot. Bonds9

About 2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid

2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid (PubChem CID 174976539) has the molecular formula C20H24FN7O6 and a molecular weight of 477.45 g/mol. Its IUPAC name is 2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid
PubChem CID174976539
Molecular FormulaC20H24FN7O6
Molecular Weight477.45 g/mol
Exact Mass477.18
IUPAC Name2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid
SMILESCN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)OF)C(=O)O)cc1
InChIInChI=1S/C20H24FN7O6/c1-28-12(9-24-16-15(28)18(31)27-20(22)26-16)8-23-11-4-2-10(3-5-11)17(30)25-13(19(32)33)6-7-14(29)34-21/h2-5,12-13,23H,6-9H2,1H3,(H,25,30)(H,32,33)(H4,22,24,26,27,31)
InChIKeyBLLQXCUDISTYGG-UHFFFAOYSA-N
XLogP0.09
TPSA191.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
CID 135398561
(4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 137292084
magnesium;2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 175344556
lithium 4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 175344552
magnesium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 137216662
calcium;(4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate;chloride
CID 171482435
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 136728640
(2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 136728644
2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid
CID 174215880
2-[[4-[2-(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid
CID 135488934
(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 160809207
disodium;(2R)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 172897864

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid?
The IUPAC name of 2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid (CID 174976539) is 2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid?
The canonical SMILES for 2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid is CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)OF)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid?
The InChIKey is BLLQXCUDISTYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O6/c1-28-12(9-24-16-15(28)18(31)27-20(22)26-16)8-23-11-4-2-10(3-5-11)17(30)25-13(19(32)33)6-7-14(29)34-21/h2-5,12-13,23H,6-9H2,1H3,(H,25,30)(H,32,33)(H4,22,24,26,27,31).
What are the key properties of 2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid?
2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid has a molecular weight of 477.45 g/mol, XLogP of 0.09, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid is sourced from PubChem (CID 174976539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).