[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate

C22H29N4O5P — CID 118716184

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCC(C)c1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIInChI=1S/C22H29N4O5P/c1-16(2)18-7-9-20(10-8-18)26-13-21(24-25-26)19-5-3-17(4-6-19)11-12-22(23,14-27)15-31-32(28,29)30/h3-10,13,16,27H,11-12,14-15,23H2,1-2H3,(H2,28,29,30)
InChIKeyJZACEZAIFCGIFL-UHFFFAOYSA-N
MW460.47 g/mol
LogP2.79
Rot. Bonds10

About [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate

[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate (PubChem CID 118716184) has the molecular formula C22H29N4O5P and a molecular weight of 460.47 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
PubChem CID118716184
Molecular FormulaC22H29N4O5P
Molecular Weight460.47 g/mol
Exact Mass460.19
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCC(C)c1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIInChI=1S/C22H29N4O5P/c1-16(2)18-7-9-20(10-8-18)26-13-21(24-25-26)19-5-3-17(4-6-19)11-12-22(23,14-27)15-31-32(28,29)30/h3-10,13,16,27H,11-12,14-15,23H2,1-2H3,(H2,28,29,30)
InChIKeyJZACEZAIFCGIFL-UHFFFAOYSA-N
XLogP2.79
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate (CID 118716184) is [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate is CC(C)c1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The InChIKey is JZACEZAIFCGIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N4O5P/c1-16(2)18-7-9-20(10-8-18)26-13-21(24-25-26)19-5-3-17(4-6-19)11-12-22(23,14-27)15-31-32(28,29)30/h3-10,13,16,27H,11-12,14-15,23H2,1-2H3,(H2,28,29,30).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate has a molecular weight of 460.47 g/mol, XLogP of 2.79, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).