[1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid

C7H14N2O7P2 — CID 21284768

IUPAC[1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CCCc1cnc[nH]1)P(=O)(O)O
InChIInChI=1S/C7H14N2O7P2/c10-7(17(11,12)13,18(14,15)16)3-1-2-6-4-8-5-9-6/h4-5,10H,1-3H2,(H,8,9)(H2,11,12,13)(H2,14,15,16)
InChIKeyQFVIUXMJTJOTOK-UHFFFAOYSA-N
MW300.14 g/mol
LogP-0.27
Rot. Bonds6

About [1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid

[1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid (PubChem CID 21284768) has the molecular formula C7H14N2O7P2 and a molecular weight of 300.14 g/mol. Its IUPAC name is [1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid
PubChem CID21284768
Molecular FormulaC7H14N2O7P2
Molecular Weight300.14 g/mol
Exact Mass300.03
IUPAC Name[1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CCCc1cnc[nH]1)P(=O)(O)O
InChIInChI=1S/C7H14N2O7P2/c10-7(17(11,12)13,18(14,15)16)3-1-2-6-4-8-5-9-6/h4-5,10H,1-3H2,(H,8,9)(H2,11,12,13)(H2,14,15,16)
InChIKeyQFVIUXMJTJOTOK-UHFFFAOYSA-N
XLogP-0.27
TPSA163.97 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.14
LogP ≤ 5-0.27
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

6-(1H-imidazol-5-yl)-3,3-dimethylhexanoic acid
CID 70485343
[1-acetamido-3-(1H-imidazol-5-yl)-1-phosphonopropyl]phosphonic acid
CID 21284769
4-(1H-imidazol-5-yl)butan-1-amine
CID 13499360
10-(1H-imidazol-5-yl)decan-2-one
CID 170211337
2-(1H-imidazol-5-yl)ethanol;molecular hydrogen
CID 168881125
5-hexyl-1H-imidazole
CID 14225142
10-(1H-imidazol-5-yl)decane-1,1-diol
CID 150316207
2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride
CID 19766310
5-[6-[6-(1H-imidazol-5-yl)hexoxy]hexyl]-1H-imidazole
CID 69024759
3-(1H-imidazol-5-yl)-N-methylpropan-1-amine
CID 19776442
hydroxy-[4-(1H-imidazol-5-yl)-2-methylbutan-2-yl]-dimethylsilane
CID 71167987
5-[3-(2,6-dimethylphenyl)propyl]-1H-imidazole
CID 10420802

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid (CID 21284768) is [1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid is O=P(O)(O)C(O)(CCCc1cnc[nH]1)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid?
The InChIKey is QFVIUXMJTJOTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O7P2/c10-7(17(11,12)13,18(14,15)16)3-1-2-6-4-8-5-9-6/h4-5,10H,1-3H2,(H,8,9)(H2,11,12,13)(H2,14,15,16).
What are the key properties of [1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid?
[1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid has a molecular weight of 300.14 g/mol, XLogP of -0.27, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 21284768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).