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

C14H12N6O4S — CID 10808456

IUPAC5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid
SMILESNc1nc(N)c2nc(CC(C(=O)O)c3ccc(C(=O)O)s3)cnc2n1
InChIInChI=1S/C14H12N6O4S/c15-10-9-11(20-14(16)19-10)17-4-5(18-9)3-6(12(21)22)7-1-2-8(25-7)13(23)24/h1-2,4,6H,3H2,(H,21,22)(H,23,24)(H4,15,16,17,19,20)
InChIKeyXDZLOUHHOKDTQN-UHFFFAOYSA-N
MW360.36 g/mol
LogP0.75
Rot. Bonds5

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

5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid (PubChem CID 10808456) has the molecular formula C14H12N6O4S and a molecular weight of 360.36 g/mol. Its IUPAC name is 5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid
PubChem CID10808456
Molecular FormulaC14H12N6O4S
Molecular Weight360.36 g/mol
Exact Mass360.06
IUPAC Name5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid
SMILESNc1nc(N)c2nc(CC(C(=O)O)c3ccc(C(=O)O)s3)cnc2n1
InChIInChI=1S/C14H12N6O4S/c15-10-9-11(20-14(16)19-10)17-4-5(18-9)3-6(12(21)22)7-1-2-8(25-7)13(23)24/h1-2,4,6H,3H2,(H,21,22)(H,23,24)(H4,15,16,17,19,20)
InChIKeyXDZLOUHHOKDTQN-UHFFFAOYSA-N
XLogP0.75
TPSA178.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid (CID 10808456) is 5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid is Nc1nc(N)c2nc(CC(C(=O)O)c3ccc(C(=O)O)s3)cnc2n1.
What is the InChIKey of 5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid?
The InChIKey is XDZLOUHHOKDTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O4S/c15-10-9-11(20-14(16)19-10)17-4-5(18-9)3-6(12(21)22)7-1-2-8(25-7)13(23)24/h1-2,4,6H,3H2,(H,21,22)(H,23,24)(H4,15,16,17,19,20).
What are the key properties of 5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid?
5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid has a molecular weight of 360.36 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-carboxy-2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 10808456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).