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

C20H23N4O8PS — CID 155736528

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

[2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (PubChem CID 155736528) has the molecular formula C20H23N4O8PS and a molecular weight of 510.47 g/mol. Its IUPAC name is [2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
• PubChem CID: 155736528
• Molecular Formula: C20H23N4O8PS
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.10
• IUPAC Name: [2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
• SMILES: Nc1c(-c2cc(Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)ccc[n+]1COP(=O)([O-])O
• InChI: InChI=1S/C20H23N4O8PS/c21-20-18(2-1-7-23(20)14-31-33(25,26)27)19-13-16(22-32-19)12-15-3-5-17(6-4-15)34(28,29)24-8-10-30-11-9-24/h1-7,13,21H,8-12,14H2,(H2,25,26,27)
• InChIKey: VRBJDBQVIDENJB-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 172.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (CID 155736528) is [2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.

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

The canonical SMILES for [2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is Nc1c(-c2cc(Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)ccc[n+]1COP(=O)([O-])O.

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

The InChIKey is VRBJDBQVIDENJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N4O8PS/c21-20-18(2-1-7-23(20)14-31-33(25,26)27)19-13-16(22-32-19)12-15-3-5-17(6-4-15)34(28,29)24-8-10-30-11-9-24/h1-7,13,21H,8-12,14H2,(H2,25,26,27).

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

[2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate has a molecular weight of 510.47 g/mol, XLogP of 0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 155736528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).