[2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate

C21H21N2O6P — CID 177228133

IUPAC[2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(C#Cc1ccc(-c2ccc(CO)cc2)cc1)n1ccnc1CO
InChIInChI=1S/C21H21N2O6P/c24-13-17-3-8-19(9-4-17)18-6-1-16(2-7-18)5-10-20(15-29-30(26,27)28)23-12-11-22-21(23)14-25/h1-4,6-9,11-12,20,24-25H,13-15H2,(H2,26,27,28)
InChIKeyLCYJUXBEYFKDOM-UHFFFAOYSA-N
MW428.38 g/mol
LogP2.24
Rot. Bonds7

About [2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate

[2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate (PubChem CID 177228133) has the molecular formula C21H21N2O6P and a molecular weight of 428.38 g/mol. Its IUPAC name is [2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate
PubChem CID177228133
Molecular FormulaC21H21N2O6P
Molecular Weight428.38 g/mol
Exact Mass428.11
IUPAC Name[2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(C#Cc1ccc(-c2ccc(CO)cc2)cc1)n1ccnc1CO
InChIInChI=1S/C21H21N2O6P/c24-13-17-3-8-19(9-4-17)18-6-1-16(2-7-18)5-10-20(15-29-30(26,27)28)23-12-11-22-21(23)14-25/h1-4,6-9,11-12,20,24-25H,13-15H2,(H2,26,27,28)
InChIKeyLCYJUXBEYFKDOM-UHFFFAOYSA-N
XLogP2.24
TPSA125.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate?
The IUPAC name of [2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate (CID 177228133) is [2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate.
What is the SMILES notation for [2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate?
The canonical SMILES for [2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate is O=P(O)(O)OCC(C#Cc1ccc(-c2ccc(CO)cc2)cc1)n1ccnc1CO.
What is the InChIKey of [2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate?
The InChIKey is LCYJUXBEYFKDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O6P/c24-13-17-3-8-19(9-4-17)18-6-1-16(2-7-18)5-10-20(15-29-30(26,27)28)23-12-11-22-21(23)14-25/h1-4,6-9,11-12,20,24-25H,13-15H2,(H2,26,27,28).
What are the key properties of [2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate?
[2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate has a molecular weight of 428.38 g/mol, XLogP of 2.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(hydroxymethyl)imidazol-1-yl]-4-[4-[4-(hydroxymethyl)phenyl]phenyl]but-3-ynyl] dihydrogen phosphate is sourced from PubChem (CID 177228133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).