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

C22H29N4O5P — CID 118716185

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCCCc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIInChI=1S/C22H29N4O5P/c1-2-3-17-6-10-20(11-7-17)26-14-21(24-25-26)19-8-4-18(5-9-19)12-13-22(23,15-27)16-31-32(28,29)30/h4-11,14,27H,2-3,12-13,15-16,23H2,1H3,(H2,28,29,30)
InChIKeyUDQCMJUUIKMMLA-UHFFFAOYSA-N
MW460.47 g/mol
LogP2.62
Rot. Bonds11

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

[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate (PubChem CID 118716185) 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-propylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
PubChem CID118716185
Molecular FormulaC22H29N4O5P
Molecular Weight460.47 g/mol
Exact Mass460.19
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCCCc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIInChI=1S/C22H29N4O5P/c1-2-3-17-6-10-20(11-7-17)26-14-21(24-25-26)19-8-4-18(5-9-19)12-13-22(23,15-27)16-31-32(28,29)30/h4-11,14,27H,2-3,12-13,15-16,23H2,1H3,(H2,28,29,30)
InChIKeyUDQCMJUUIKMMLA-UHFFFAOYSA-N
XLogP2.62
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-Amino-2-(hydroxymethyl)-4-[4-(1-pentyltriazol-4-yl)phenyl]butyl] dihydrogen phosphate
CID 118716138
[2-Amino-4-[4-[1-[(4-ethylphenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 118716137
[2-Amino-2-(hydroxymethyl)-4-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
CID 118716177
[2-Amino-2-(hydroxymethyl)-4-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
CID 118716178
[2-Amino-4-[4-[1-(4-chlorophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 118716180
[2-Amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate
CID 118716181
[2-Amino-4-[4-[1-(4-ethylphenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 118716183
[2-Amino-2-(hydroxymethyl)-4-[4-[1-(4-propan-2-ylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
CID 118716184
[2-Amino-4-[4-[1-(4-cyanophenyl)triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 118716186
[2-Amino-4-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 118716188
[2-Amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 118716189
[2-Amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate
CID 118716190

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate (CID 118716185) is [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate is CCCc1ccc(-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-propylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The InChIKey is UDQCMJUUIKMMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N4O5P/c1-2-3-17-6-10-20(11-7-17)26-14-21(24-25-26)19-8-4-18(5-9-19)12-13-22(23,15-27)16-31-32(28,29)30/h4-11,14,27H,2-3,12-13,15-16,23H2,1H3,(H2,28,29,30).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-propylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate has a molecular weight of 460.47 g/mol, XLogP of 2.62, 11 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-propylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).