4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid

C13H13N7O3S — CID 46918149

IUPAC4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid
SMILESNc1nc(N)c2nc(CNc3ccc(S(=O)(=O)O)cc3)cnc2n1
InChIInChI=1S/C13H13N7O3S/c14-11-10-12(20-13(15)19-11)17-6-8(18-10)5-16-7-1-3-9(4-2-7)24(21,22)23/h1-4,6,16H,5H2,(H,21,22,23)(H4,14,15,17,19,20)
InChIKeyZOAIIIMQIPTDLO-UHFFFAOYSA-N
MW347.36 g/mol
LogP0.44
Rot. Bonds4

About 4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid

4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid (PubChem CID 46918149) has the molecular formula C13H13N7O3S and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid
PubChem CID46918149
Molecular FormulaC13H13N7O3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid
SMILESNc1nc(N)c2nc(CNc3ccc(S(=O)(=O)O)cc3)cnc2n1
InChIInChI=1S/C13H13N7O3S/c14-11-10-12(20-13(15)19-11)17-6-8(18-10)5-16-7-1-3-9(4-2-7)24(21,22)23/h1-4,6,16H,5H2,(H,21,22,23)(H4,14,15,17,19,20)
InChIKeyZOAIIIMQIPTDLO-UHFFFAOYSA-N
XLogP0.44
TPSA170.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid?
The IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid (CID 46918149) is 4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid?
The canonical SMILES for 4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid is Nc1nc(N)c2nc(CNc3ccc(S(=O)(=O)O)cc3)cnc2n1.
What is the InChIKey of 4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid?
The InChIKey is ZOAIIIMQIPTDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O3S/c14-11-10-12(20-13(15)19-11)17-6-8(18-10)5-16-7-1-3-9(4-2-7)24(21,22)23/h1-4,6,16H,5H2,(H,21,22,23)(H4,14,15,17,19,20).
What are the key properties of 4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid?
4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid has a molecular weight of 347.36 g/mol, XLogP of 0.44, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminopteridin-6-yl)methylamino]benzenesulfonic acid is sourced from PubChem (CID 46918149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).