[2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate

C25H28N4O5PS+ — CID 155736817

About [2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate

[2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate (PubChem CID 155736817) has the molecular formula C25H28N4O5PS+ and a molecular weight of 527.56 g/mol. Its IUPAC name is [2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
• PubChem CID: 155736817
• Molecular Formula: C25H28N4O5PS+
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.15
• IUPAC Name: [2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
• SMILES: COP(=O)(O)OC[n+]1cccc(-c2cc(Cc3ccc(Cc4cccc(NSC)c4)cc3)no2)c1N
• InChI: InChI=1S/C25H27N4O5PS/c1-32-35(30,31)33-17-29-12-4-7-23(25(29)26)24-16-22(27-34-24)14-19-10-8-18(9-11-19)13-20-5-3-6-21(15-20)28-36-2/h3-12,15-16,26,28H,13-14,17H2,1-2H3,(H,30,31)/p+1
• InChIKey: FCQUDHMDUXIPAR-UHFFFAOYSA-O
• XLogP: 4.80
• TPSA: 123.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate?

The IUPAC name of [2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate (CID 155736817) is [2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate.

What is the SMILES notation for [2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate?

The canonical SMILES for [2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate is COP(=O)(O)OC[n+]1cccc(-c2cc(Cc3ccc(Cc4cccc(NSC)c4)cc3)no2)c1N.

What is the InChIKey of [2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate?

The InChIKey is FCQUDHMDUXIPAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N4O5PS/c1-32-35(30,31)33-17-29-12-4-7-23(25(29)26)24-16-22(27-34-24)14-19-10-8-18(9-11-19)13-20-5-3-6-21(15-20)28-36-2/h3-12,15-16,26,28H,13-14,17H2,1-2H3,(H,30,31)/p+1.

What are the key properties of [2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate?

[2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate has a molecular weight of 527.56 g/mol, XLogP of 4.80, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 155736817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).