[[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid

C8H13NO7P2 — CID 5277501

IUPAC[[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cccc(CO)c1)P(=O)(O)O
InChIInChI=1S/C8H13NO7P2/c10-5-6-2-1-3-7(4-6)9-8(17(11,12)13)18(14,15)16/h1-4,8-10H,5H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyXNWSSGDDXRUDAG-UHFFFAOYSA-N
MW297.14 g/mol
LogP0.23
Rot. Bonds5

About [[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid

[[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid (PubChem CID 5277501) has the molecular formula C8H13NO7P2 and a molecular weight of 297.14 g/mol. Its IUPAC name is [[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid
PubChem CID5277501
Molecular FormulaC8H13NO7P2
Molecular Weight297.14 g/mol
Exact Mass297.02
IUPAC Name[[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cccc(CO)c1)P(=O)(O)O
InChIInChI=1S/C8H13NO7P2/c10-5-6-2-1-3-7(4-6)9-8(17(11,12)13)18(14,15)16/h1-4,8-10H,5H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyXNWSSGDDXRUDAG-UHFFFAOYSA-N
XLogP0.23
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.14
LogP ≤ 50.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid (CID 5277501) is [[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1cccc(CO)c1)P(=O)(O)O.
What is the InChIKey of [[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid?
The InChIKey is XNWSSGDDXRUDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO7P2/c10-5-6-2-1-3-7(4-6)9-8(17(11,12)13)18(14,15)16/h1-4,8-10H,5H2,(H2,11,12,13)(H2,14,15,16).
What are the key properties of [[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid?
[[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid has a molecular weight of 297.14 g/mol, XLogP of 0.23, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 5277501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).