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

C18H21N2O6PS — CID 118716150

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2coc(-c3cccs3)n2)cc1)COP(=O)(O)O
InChIInChI=1S/C18H21N2O6PS/c19-18(11-21,12-26-27(22,23)24)8-7-13-3-5-14(6-4-13)15-10-25-17(20-15)16-2-1-9-28-16/h1-6,9-10,21H,7-8,11-12,19H2,(H2,22,23,24)
InChIKeyVXJMDLOBAFVBJN-UHFFFAOYSA-N
MW424.42 g/mol
LogP2.80
Rot. Bonds9

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

[2-amino-2-(hydroxymethyl)-4-[4-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate (PubChem CID 118716150) has the molecular formula C18H21N2O6PS and a molecular weight of 424.42 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate
PubChem CID118716150
Molecular FormulaC18H21N2O6PS
Molecular Weight424.42 g/mol
Exact Mass424.09
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2coc(-c3cccs3)n2)cc1)COP(=O)(O)O
InChIInChI=1S/C18H21N2O6PS/c19-18(11-21,12-26-27(22,23)24)8-7-13-3-5-14(6-4-13)15-10-25-17(20-15)16-2-1-9-28-16/h1-6,9-10,21H,7-8,11-12,19H2,(H2,22,23,24)
InChIKeyVXJMDLOBAFVBJN-UHFFFAOYSA-N
XLogP2.80
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.80
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-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate (CID 118716150) is [2-amino-2-(hydroxymethyl)-4-[4-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(-c2coc(-c3cccs3)n2)cc1)COP(=O)(O)O.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate?
The InChIKey is VXJMDLOBAFVBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O6PS/c19-18(11-21,12-26-27(22,23)24)8-7-13-3-5-14(6-4-13)15-10-25-17(20-15)16-2-1-9-28-16/h1-6,9-10,21H,7-8,11-12,19H2,(H2,22,23,24).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate has a molecular weight of 424.42 g/mol, XLogP of 2.80, 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-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).