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

C22H27N2O7P — CID 118716152

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCOc1ccc(Cc2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIInChI=1S/C22H27N2O7P/c1-29-19-8-4-17(5-9-19)12-21-24-20(13-30-21)18-6-2-16(3-7-18)10-11-22(23,14-25)15-31-32(26,27)28/h2-9,13,25H,10-12,14-15,23H2,1H3,(H2,26,27,28)
InChIKeyHWEUOGCBOUCSRY-UHFFFAOYSA-N
MW462.44 g/mol
LogP2.67
Rot. Bonds11

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

[2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (PubChem CID 118716152) has the molecular formula C22H27N2O7P and a molecular weight of 462.44 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
PubChem CID118716152
Molecular FormulaC22H27N2O7P
Molecular Weight462.44 g/mol
Exact Mass462.16
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCOc1ccc(Cc2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIInChI=1S/C22H27N2O7P/c1-29-19-8-4-17(5-9-19)12-21-24-20(13-30-21)18-6-2-16(3-7-18)10-11-22(23,14-25)15-31-32(26,27)28/h2-9,13,25H,10-12,14-15,23H2,1H3,(H2,26,27,28)
InChIKeyHWEUOGCBOUCSRY-UHFFFAOYSA-N
XLogP2.67
TPSA148.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.67
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-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (CID 118716152) is [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is COc1ccc(Cc2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The InChIKey is HWEUOGCBOUCSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O7P/c1-29-19-8-4-17(5-9-19)12-21-24-20(13-30-21)18-6-2-16(3-7-18)10-11-22(23,14-25)15-31-32(26,27)28/h2-9,13,25H,10-12,14-15,23H2,1H3,(H2,26,27,28).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate has a molecular weight of 462.44 g/mol, XLogP of 2.67, 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-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).