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

C21H25N2O7P — CID 118716140

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCOc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIInChI=1S/C21H25N2O7P/c1-28-18-8-6-17(7-9-18)20-23-19(12-29-20)16-4-2-15(3-5-16)10-11-21(22,13-24)14-30-31(25,26)27/h2-9,12,24H,10-11,13-14,22H2,1H3,(H2,25,26,27)
InChIKeyKDCAOJUCTNZIPQ-UHFFFAOYSA-N
MW448.41 g/mol
LogP2.75
Rot. Bonds10

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

[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (PubChem CID 118716140) has the molecular formula C21H25N2O7P and a molecular weight of 448.41 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
PubChem CID118716140
Molecular FormulaC21H25N2O7P
Molecular Weight448.41 g/mol
Exact Mass448.14
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCOc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIInChI=1S/C21H25N2O7P/c1-28-18-8-6-17(7-9-18)20-23-19(12-29-20)16-4-2-15(3-5-16)10-11-21(22,13-24)14-30-31(25,26)27/h2-9,12,24H,10-11,13-14,22H2,1H3,(H2,25,26,27)
InChIKeyKDCAOJUCTNZIPQ-UHFFFAOYSA-N
XLogP2.75
TPSA148.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 52.75
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)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (CID 118716140) is [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is COc1ccc(-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-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The InChIKey is KDCAOJUCTNZIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O7P/c1-28-18-8-6-17(7-9-18)20-23-19(12-29-20)16-4-2-15(3-5-16)10-11-21(22,13-24)14-30-31(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-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate has a molecular weight of 448.41 g/mol, XLogP of 2.75, 10 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)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).