6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid

C17H17N7O4 — CID 10643679

IUPAC6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)(C(=O)O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C17H17N7O4/c1-2-17(15(27)28,10-4-3-8(6-20-10)14(25)26)5-9-7-21-13-11(22-9)12(18)23-16(19)24-13/h3-4,6-7H,2,5H2,1H3,(H,25,26)(H,27,28)(H4,18,19,21,23,24)
InChIKeyUPQGHOPLIDGKEW-UHFFFAOYSA-N
MW383.37 g/mol
LogP0.65
Rot. Bonds6

About 6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid

6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid (PubChem CID 10643679) has the molecular formula C17H17N7O4 and a molecular weight of 383.37 g/mol. Its IUPAC name is 6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid
PubChem CID10643679
Molecular FormulaC17H17N7O4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Name6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)(C(=O)O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C17H17N7O4/c1-2-17(15(27)28,10-4-3-8(6-20-10)14(25)26)5-9-7-21-13-11(22-9)12(18)23-16(19)24-13/h3-4,6-7H,2,5H2,1H3,(H,25,26)(H,27,28)(H4,18,19,21,23,24)
InChIKeyUPQGHOPLIDGKEW-UHFFFAOYSA-N
XLogP0.65
TPSA191.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid (CID 10643679) is 6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid is CCC(Cc1cnc2nc(N)nc(N)c2n1)(C(=O)O)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid?
The InChIKey is UPQGHOPLIDGKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O4/c1-2-17(15(27)28,10-4-3-8(6-20-10)14(25)26)5-9-7-21-13-11(22-9)12(18)23-16(19)24-13/h3-4,6-7H,2,5H2,1H3,(H,25,26)(H,27,28)(H4,18,19,21,23,24).
What are the key properties of 6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid?
6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid has a molecular weight of 383.37 g/mol, XLogP of 0.65, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 10643679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).