4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid

C15H14N6O2S — CID 12658994

IUPAC4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid
SMILESNc1nc(N)c2nc(CCSc3ccc(C(=O)O)cc3)cnc2n1
InChIInChI=1S/C15H14N6O2S/c16-12-11-13(21-15(17)20-12)18-7-9(19-11)5-6-24-10-3-1-8(2-4-10)14(22)23/h1-4,7H,5-6H2,(H,22,23)(H4,16,17,18,20,21)
InChIKeyZTOXAVMHQGAQFJ-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.62
Rot. Bonds5

About 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid

4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid (PubChem CID 12658994) has the molecular formula C15H14N6O2S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid
PubChem CID12658994
Molecular FormulaC15H14N6O2S
Molecular Weight342.38 g/mol
Exact Mass342.09
IUPAC Name4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid
SMILESNc1nc(N)c2nc(CCSc3ccc(C(=O)O)cc3)cnc2n1
InChIInChI=1S/C15H14N6O2S/c16-12-11-13(21-15(17)20-12)18-7-9(19-11)5-6-24-10-3-1-8(2-4-10)14(22)23/h1-4,7H,5-6H2,(H,22,23)(H4,16,17,18,20,21)
InChIKeyZTOXAVMHQGAQFJ-UHFFFAOYSA-N
XLogP1.62
TPSA140.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid
CID 123386629
methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate
CID 136502411
4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid;trihydrate
CID 19805902
methyl 4-[(2,4-diaminopteridin-6-yl)methoxy]benzoate
CID 134112689
5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid
CID 10808456
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride
CID 174768545
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide
CID 15816439
(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid
CID 166938204
4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 60917284
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid
CID 46913625

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid?
The IUPAC name of 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid (CID 12658994) is 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid?
The canonical SMILES for 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid is Nc1nc(N)c2nc(CCSc3ccc(C(=O)O)cc3)cnc2n1.
What is the InChIKey of 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid?
The InChIKey is ZTOXAVMHQGAQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2S/c16-12-11-13(21-15(17)20-12)18-7-9(19-11)5-6-24-10-3-1-8(2-4-10)14(22)23/h1-4,7H,5-6H2,(H,22,23)(H4,16,17,18,20,21).
What are the key properties of 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid?
4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid has a molecular weight of 342.38 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 12658994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).