[[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid

C10H13N3O6P2 — CID 11110387

IUPAC[[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1nccn1-c1ccccc1)P(=O)(O)O
InChIInChI=1S/C10H13N3O6P2/c14-20(15,16)10(21(17,18)19)12-9-11-6-7-13(9)8-4-2-1-3-5-8/h1-7,10H,(H,11,12)(H2,14,15,16)(H2,17,18,19)
InChIKeyGQZPWXFCNKYYNO-UHFFFAOYSA-N
MW333.18 g/mol
LogP0.92
Rot. Bonds5

About [[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid

[[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid (PubChem CID 11110387) has the molecular formula C10H13N3O6P2 and a molecular weight of 333.18 g/mol. Its IUPAC name is [[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid
PubChem CID11110387
Molecular FormulaC10H13N3O6P2
Molecular Weight333.18 g/mol
Exact Mass333.03
IUPAC Name[[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1nccn1-c1ccccc1)P(=O)(O)O
InChIInChI=1S/C10H13N3O6P2/c14-20(15,16)10(21(17,18)19)12-9-11-6-7-13(9)8-4-2-1-3-5-8/h1-7,10H,(H,11,12)(H2,14,15,16)(H2,17,18,19)
InChIKeyGQZPWXFCNKYYNO-UHFFFAOYSA-N
XLogP0.92
TPSA144.91 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 50.92
H-Bond Donors ≤ 55
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 [[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid (CID 11110387) is [[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1nccn1-c1ccccc1)P(=O)(O)O.
What is the InChIKey of [[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
The InChIKey is GQZPWXFCNKYYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6P2/c14-20(15,16)10(21(17,18)19)12-9-11-6-7-13(9)8-4-2-1-3-5-8/h1-7,10H,(H,11,12)(H2,14,15,16)(H2,17,18,19).
What are the key properties of [[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
[[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid has a molecular weight of 333.18 g/mol, XLogP of 0.92, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1-phenylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 11110387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).