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

C20H25N4O6P — CID 118716178

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCOc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIInChI=1S/C20H25N4O6P/c1-29-18-8-6-17(7-9-18)24-12-19(22-23-24)16-4-2-15(3-5-16)10-11-20(21,13-25)14-30-31(26,27)28/h2-9,12,25H,10-11,13-14,21H2,1H3,(H2,26,27,28)
InChIKeyHIPMVXCPWYYOGF-UHFFFAOYSA-N
MW448.42 g/mol
LogP1.67
Rot. Bonds10

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

[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate (PubChem CID 118716178) has the molecular formula C20H25N4O6P and a molecular weight of 448.42 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
PubChem CID118716178
Molecular FormulaC20H25N4O6P
Molecular Weight448.42 g/mol
Exact Mass448.15
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCOc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIInChI=1S/C20H25N4O6P/c1-29-18-8-6-17(7-9-18)24-12-19(22-23-24)16-4-2-15(3-5-16)10-11-20(21,13-25)14-30-31(26,27)28/h2-9,12,25H,10-11,13-14,21H2,1H3,(H2,26,27,28)
InChIKeyHIPMVXCPWYYOGF-UHFFFAOYSA-N
XLogP1.67
TPSA152.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[4-[4-[4-(Dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol
CID 16736229
2-[4-[4-[4-(Dimethylamino)phenyl]triazol-1-yl]phenoxy]ethanol
CID 16736230
3-[4-[4-[4-(Dimethylamino)phenyl]triazol-1-yl]phenoxy]propan-1-ol
CID 16736236
[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-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate
CID 118716182
[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-propylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
CID 118716185
4-[1-(4-Methoxyphenyl)triazol-4-yl]aniline
CID 11514516
4-(4-(4-methoxybenzyl)-1H-1,2,3-triazol-1-yl)phenol
CID 52948461
1-(4-Methoxyphenyl)-4-phenyl-1H-1,2,3-triazole
CID 11196058
[3-[4-(4-Methoxyphenyl)triazol-1-yl]phenyl]methylphosphonic acid
CID 177642258
[3-[4-(3-Methoxyphenyl)triazol-1-yl]phenyl]methylphosphonic acid
CID 177642268

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate (CID 118716178) is [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate is COc1ccc(-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-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The InChIKey is HIPMVXCPWYYOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N4O6P/c1-29-18-8-6-17(7-9-18)24-12-19(22-23-24)16-4-2-15(3-5-16)10-11-20(21,13-25)14-30-31(26,27)28/h2-9,12,25H,10-11,13-14,21H2,1H3,(H2,26,27,28).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate has a molecular weight of 448.42 g/mol, XLogP of 1.67, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).