(4-phosphono-1,3,5-triazin-2-yl)phosphonic acid

C3H5N3O6P2 — CID 54200238

IUPAC(4-phosphono-1,3,5-triazin-2-yl)phosphonic acid
SMILESO=P(O)(O)c1ncnc(P(=O)(O)O)n1
InChIInChI=1S/C3H5N3O6P2/c7-13(8,9)2-4-1-5-3(6-2)14(10,11)12/h1H,(H2,7,8,9)(H2,10,11,12)
InChIKeyPOSFOLZXJUEPPZ-UHFFFAOYSA-N
MW241.04 g/mol
LogP-2.52
Rot. Bonds2

About (4-phosphono-1,3,5-triazin-2-yl)phosphonic acid

(4-phosphono-1,3,5-triazin-2-yl)phosphonic acid (PubChem CID 54200238) has the molecular formula C3H5N3O6P2 and a molecular weight of 241.04 g/mol. Its IUPAC name is (4-phosphono-1,3,5-triazin-2-yl)phosphonic acid.

Molecular Properties

Compound Name(4-phosphono-1,3,5-triazin-2-yl)phosphonic acid
PubChem CID54200238
Molecular FormulaC3H5N3O6P2
Molecular Weight241.04 g/mol
Exact Mass240.97
IUPAC Name(4-phosphono-1,3,5-triazin-2-yl)phosphonic acid
SMILESO=P(O)(O)c1ncnc(P(=O)(O)O)n1
InChIInChI=1S/C3H5N3O6P2/c7-13(8,9)2-4-1-5-3(6-2)14(10,11)12/h1H,(H2,7,8,9)(H2,10,11,12)
InChIKeyPOSFOLZXJUEPPZ-UHFFFAOYSA-N
XLogP-2.52
TPSA153.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 5-2.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-phosphono-1,3,5-triazin-2-yl)phosphonic acid?
The IUPAC name of (4-phosphono-1,3,5-triazin-2-yl)phosphonic acid (CID 54200238) is (4-phosphono-1,3,5-triazin-2-yl)phosphonic acid.
What is the SMILES notation for (4-phosphono-1,3,5-triazin-2-yl)phosphonic acid?
The canonical SMILES for (4-phosphono-1,3,5-triazin-2-yl)phosphonic acid is O=P(O)(O)c1ncnc(P(=O)(O)O)n1.
What is the InChIKey of (4-phosphono-1,3,5-triazin-2-yl)phosphonic acid?
The InChIKey is POSFOLZXJUEPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O6P2/c7-13(8,9)2-4-1-5-3(6-2)14(10,11)12/h1H,(H2,7,8,9)(H2,10,11,12).
What are the key properties of (4-phosphono-1,3,5-triazin-2-yl)phosphonic acid?
(4-phosphono-1,3,5-triazin-2-yl)phosphonic acid has a molecular weight of 241.04 g/mol, XLogP of -2.52, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phosphono-1,3,5-triazin-2-yl)phosphonic acid is sourced from PubChem (CID 54200238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).