Xanthopterin

C₆H₅N₅O₂ — CID 135403800

About Xanthopterin

Xanthopterin (PubChem CID 135403800) has the molecular formula C₆H₅N₅O₂ and a molecular weight of 179.14 g/mol. Its IUPAC name is 2-amino-3,5-dihydropteridine-4,6-dione.

Molecular Properties

• Compound Name: Xanthopterin
• PubChem CID: 135403800
• Molecular Formula: C₆H₅N₅O₂
• Molecular Weight: 179.14 g/mol
• Exact Mass: 179.04
• IUPAC Name: 2-amino-3,5-dihydropteridine-4,6-dione
• SMILES: Nc1nc2ncc(=O)[nH]c2c(=O)[nH]1
• InChI: InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)
• InChIKey: VURKRJGMSKJIQX-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 117.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	179.14
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Xanthopterin?

The IUPAC name of Xanthopterin (CID 135403800) is 2-amino-3,5-dihydropteridine-4,6-dione.

What is the SMILES notation for Xanthopterin?

The canonical SMILES for Xanthopterin is Nc1nc2ncc(=O)[nH]c2c(=O)[nH]1.

What is the InChIKey of Xanthopterin?

The InChIKey is VURKRJGMSKJIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13).

What are the key properties of Xanthopterin?

Xanthopterin has a molecular weight of 179.14 g/mol, XLogP of -1.41, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Xanthopterin is sourced from PubChem (CID 135403800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135403800 — identifiers, structure, computed properties (public domain)

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