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

C20H25N4O5P — CID 118716177

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIInChI=1S/C20H25N4O5P/c1-15-2-8-18(9-3-15)24-12-19(22-23-24)17-6-4-16(5-7-17)10-11-20(21,13-25)14-29-30(26,27)28/h2-9,12,25H,10-11,13-14,21H2,1H3,(H2,26,27,28)
InChIKeyZGVCKWSNEGBGFK-UHFFFAOYSA-N
MW432.42 g/mol
LogP1.97
Rot. Bonds9

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

[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate (PubChem CID 118716177) has the molecular formula C20H25N4O5P and a molecular weight of 432.42 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
PubChem CID118716177
Molecular FormulaC20H25N4O5P
Molecular Weight432.42 g/mol
Exact Mass432.16
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIInChI=1S/C20H25N4O5P/c1-15-2-8-18(9-3-15)24-12-19(22-23-24)17-6-4-16(5-7-17)10-11-20(21,13-25)14-29-30(26,27)28/h2-9,12,25H,10-11,13-14,21H2,1H3,(H2,26,27,28)
InChIKeyZGVCKWSNEGBGFK-UHFFFAOYSA-N
XLogP1.97
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 51.97
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-methylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate (CID 118716177) is [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate is Cc1ccc(-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-methylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The InChIKey is ZGVCKWSNEGBGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N4O5P/c1-15-2-8-18(9-3-15)24-12-19(22-23-24)17-6-4-16(5-7-17)10-11-20(21,13-25)14-29-30(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-methylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate has a molecular weight of 432.42 g/mol, XLogP of 1.97, 9 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-methylphenyl)triazol-4-yl]phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).