[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate

C21H25N2O6P — CID 118716139

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIInChI=1S/C21H25N2O6P/c1-15-2-6-18(7-3-15)20-23-19(12-28-20)17-8-4-16(5-9-17)10-11-21(22,13-24)14-29-30(25,26)27/h2-9,12,24H,10-11,13-14,22H2,1H3,(H2,25,26,27)
InChIKeyRDRIWSVUADCOIA-UHFFFAOYSA-N
MW432.41 g/mol
LogP3.05
Rot. Bonds9

About [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate

[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (PubChem CID 118716139) has the molecular formula C21H25N2O6P and a molecular weight of 432.41 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
PubChem CID118716139
Molecular FormulaC21H25N2O6P
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIInChI=1S/C21H25N2O6P/c1-15-2-6-18(7-3-15)20-23-19(12-28-20)17-8-4-16(5-9-17)10-11-21(22,13-24)14-29-30(25,26)27/h2-9,12,24H,10-11,13-14,22H2,1H3,(H2,25,26,27)
InChIKeyRDRIWSVUADCOIA-UHFFFAOYSA-N
XLogP3.05
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (CID 118716139) is [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is Cc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The InChIKey is RDRIWSVUADCOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O6P/c1-15-2-6-18(7-3-15)20-23-19(12-28-20)17-8-4-16(5-9-17)10-11-21(22,13-24)14-29-30(25,26)27/h2-9,12,24H,10-11,13-14,22H2,1H3,(H2,25,26,27).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate has a molecular weight of 432.41 g/mol, XLogP of 3.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).