5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid

C16H16N6O4S — CID 10572337

IUPAC5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)(C(=O)O)c1ccc(C(=O)O)s1
InChIInChI=1S/C16H16N6O4S/c1-2-16(14(25)26,9-4-3-8(27-9)13(23)24)5-7-6-19-12-10(20-7)11(17)21-15(18)22-12/h3-4,6H,2,5H2,1H3,(H,23,24)(H,25,26)(H4,17,18,19,21,22)
InChIKeyIKEANKMBHXJBEY-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.32
Rot. Bonds6

About 5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid

5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid (PubChem CID 10572337) has the molecular formula C16H16N6O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is 5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid
PubChem CID10572337
Molecular FormulaC16H16N6O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC Name5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)(C(=O)O)c1ccc(C(=O)O)s1
InChIInChI=1S/C16H16N6O4S/c1-2-16(14(25)26,9-4-3-8(27-9)13(23)24)5-7-6-19-12-10(20-7)11(17)21-15(18)22-12/h3-4,6H,2,5H2,1H3,(H,23,24)(H,25,26)(H4,17,18,19,21,22)
InChIKeyIKEANKMBHXJBEY-UHFFFAOYSA-N
XLogP1.32
TPSA178.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-[1-(2,4-Diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid
CID 10344782
10-Propargyl-10-carboxy-4-deoxy-4-amino-10-deazapteroic acid
CID 10894472
4-[2-(2,4-Diaminopteridin-6-yl)ethylsulfanyl]benzoic acid
CID 12658994
N-{[5-(2,4-diamino-6-pteridinyl)ethyl]-2-thenoyl}-l-glutamicacid
CID 129716475
Methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate
CID 10502029
Methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate
CID 10524315
6-[2-Carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid
CID 10643679
5-[2-(2,4-Diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid
CID 10805351
5-[1-Carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid
CID 10808456
3-(2,4-Diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid
CID 18961731
5-(2-Pteridin-6-ylethyl)thiophene-2-carboxylic acid
CID 67809982
5-[6-(Ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]thiophene-2-carboxylic acid
CID 70815016

Frequently Asked Questions

What is the IUPAC name of 5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid (CID 10572337) is 5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid is CCC(Cc1cnc2nc(N)nc(N)c2n1)(C(=O)O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid?
The InChIKey is IKEANKMBHXJBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4S/c1-2-16(14(25)26,9-4-3-8(27-9)13(23)24)5-7-6-19-12-10(20-7)11(17)21-15(18)22-12/h3-4,6H,2,5H2,1H3,(H,23,24)(H,25,26)(H4,17,18,19,21,22).
What are the key properties of 5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid?
5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid has a molecular weight of 388.41 g/mol, XLogP of 1.32, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 10572337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).