[(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid

C4H9N3O6P2 — CID 11097213

IUPAC[(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ncc[nH]1)P(=O)(O)O
InChIInChI=1S/C4H9N3O6P2/c8-14(9,10)4(15(11,12)13)7-3-5-1-2-6-3/h1-2,4H,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)
InChIKeyUGJPASGLGKCVNF-UHFFFAOYSA-N
MW257.08 g/mol
LogP-0.54
Rot. Bonds4

About [(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid

[(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid (PubChem CID 11097213) has the molecular formula C4H9N3O6P2 and a molecular weight of 257.08 g/mol. Its IUPAC name is [(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid
PubChem CID11097213
Molecular FormulaC4H9N3O6P2
Molecular Weight257.08 g/mol
Exact Mass257.00
IUPAC Name[(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ncc[nH]1)P(=O)(O)O
InChIInChI=1S/C4H9N3O6P2/c8-14(9,10)4(15(11,12)13)7-3-5-1-2-6-3/h1-2,4H,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)
InChIKeyUGJPASGLGKCVNF-UHFFFAOYSA-N
XLogP-0.54
TPSA155.77 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.08
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(Imidazol-1-yl)ethyl]-bisphosphonic acid
CID 23043560
[1-hydroxy-2-(1H-imidazol-2-yl)-1-phosphonoethyl]phosphonic acid
CID 9903576
[[(1-Methylimidazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 11011080
[2-(Imidazol-2-yl-thio)ethyl]-bisphosphonic acid
CID 25140170
Bis(2-amino-1H-imidazole) sulphate
CID 135136
1-(2-Hydroxy-2,2-bis-phosphono-ethyl)-3H-imidazol-1-ium
CID 5254988
hydroxy-[2-(1H-imidazol-3-ium-3-yl)-1-phosphonoethyl]phosphinate
CID 71720142
N-Methyl-1H-imidazol-2-amine
CID 535820
N-methyl-1H-imidazol-2-amine hydrochloride
CID 86811569
Diphosphoimidazole
CID 54323734
Imidazolium hydrogen sulfate
CID 66728911
1H-Imidazol-2-amine, N,N-dimethyl-
CID 10964437

Frequently Asked Questions

What is the IUPAC name of [(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid (CID 11097213) is [(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1ncc[nH]1)P(=O)(O)O.
What is the InChIKey of [(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid?
The InChIKey is UGJPASGLGKCVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O6P2/c8-14(9,10)4(15(11,12)13)7-3-5-1-2-6-3/h1-2,4H,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13).
What are the key properties of [(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid?
[(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid has a molecular weight of 257.08 g/mol, XLogP of -0.54, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1H-imidazol-2-ylamino)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 11097213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).