2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid

C6H9N4O5P — CID 122419475

IUPAC2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid
SMILESNC(Cc1ncc(P(=O)(O)O)nn1)C(=O)O
InChIInChI=1S/C6H9N4O5P/c7-3(6(11)12)1-4-8-2-5(10-9-4)16(13,14)15/h2-3H,1,7H2,(H,11,12)(H2,13,14,15)
InChIKeyXKDLRJNGOBMDHI-UHFFFAOYSA-N
MW248.13 g/mol
LogP-2.37
Rot. Bonds4

About 2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid

2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid (PubChem CID 122419475) has the molecular formula C6H9N4O5P and a molecular weight of 248.13 g/mol. Its IUPAC name is 2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid
PubChem CID122419475
Molecular FormulaC6H9N4O5P
Molecular Weight248.13 g/mol
Exact Mass248.03
IUPAC Name2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid
SMILESNC(Cc1ncc(P(=O)(O)O)nn1)C(=O)O
InChIInChI=1S/C6H9N4O5P/c7-3(6(11)12)1-4-8-2-5(10-9-4)16(13,14)15/h2-3H,1,7H2,(H,11,12)(H2,13,14,15)
InChIKeyXKDLRJNGOBMDHI-UHFFFAOYSA-N
XLogP-2.37
TPSA159.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 5-2.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid (CID 122419475) is 2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid is NC(Cc1ncc(P(=O)(O)O)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid?
The InChIKey is XKDLRJNGOBMDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N4O5P/c7-3(6(11)12)1-4-8-2-5(10-9-4)16(13,14)15/h2-3H,1,7H2,(H,11,12)(H2,13,14,15).
What are the key properties of 2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid?
2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid has a molecular weight of 248.13 g/mol, XLogP of -2.37, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-phosphono-1,2,4-triazin-3-yl)propanoic acid is sourced from PubChem (CID 122419475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).