diazanium;[(5S)-3-[5-[4-[(5R)-5-(4,5-dihydrotriazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate

C21H28FN8O7P — CID 160875194

About diazanium;[(5S)-3-[5-[4-[(5R)-5-(4,5-dihydrotriazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate

diazanium;[(5S)-3-[5-[4-[(5R)-5-(4,5-dihydrotriazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate (PubChem CID 160875194) has the molecular formula C21H28FN8O7P and a molecular weight of 554.48 g/mol. Its IUPAC name is diazanium;[(5S)-3-[5-[4-[(5R)-5-(4,5-dihydrotriazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate.

Molecular Properties

• Compound Name: diazanium;[(5S)-3-[5-[4-[(5R)-5-(4,5-dihydrotriazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate
• PubChem CID: 160875194
• Molecular Formula: C21H28FN8O7P
• Molecular Weight: 554.48 g/mol
• Exact Mass: 554.18
• IUPAC Name: diazanium;[(5S)-3-[5-[4-[(5R)-5-(4,5-dihydrotriazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate
• SMILES: O=C1O[C@@H](CN2CCN=N2)CN1c1ccc(-c2ccc(C3=NO[C@H](COP(=O)([O-])[O-])C3)nc2)c(F)c1.[NH4+].[NH4+]
• InChI: InChI=1S/C21H22FN6O7P.2H3N/c22-18-7-14(28-11-16(34-21(28)29)10-27-6-5-24-26-27)2-3-17(18)13-1-4-19(23-9-13)20-8-15(35-25-20)12-33-36(30,31)32;;/h1-4,7,9,15-16H,5-6,8,10-12H2,(H2,30,31,32);2*1H3/t15-,16-;;/m0../s1
• InChIKey: KSYGPJMNRAEUAN-SXBSVMRRSA-N
• XLogP: 1.99
• TPSA: 237.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.48
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diazanium;[(5S)-3-[5-[4-[(5R)-5-(4,5-dihydrotriazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate?

The IUPAC name of diazanium;[(5S)-3-[5-[4-[(5R)-5-(4,5-dihydrotriazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate (CID 160875194) is diazanium;[(5S)-3-[5-[4-[(5R)-5-(4,5-dihydrotriazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate.

What is the SMILES notation for diazanium;[(5S)-3-[5-[4-[(5R)-5-(4,5-dihydrotriazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate?

The canonical SMILES for diazanium;[(5S)-3-[5-[4-[(5R)-5-(4,5-dihydrotriazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate is O=C1O[C@@H](CN2CCN=N2)CN1c1ccc(-c2ccc(C3=NO[C@H](COP(=O)([O-])[O-])C3)nc2)c(F)c1.[NH4+].[NH4+].

What is the InChIKey of diazanium;[(5S)-3-[5-[4-[(5R)-5-(4,5-dihydrotriazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate?

The InChIKey is KSYGPJMNRAEUAN-SXBSVMRRSA-N. The full InChI is InChI=1S/C21H22FN6O7P.2H3N/c22-18-7-14(28-11-16(34-21(28)29)10-27-6-5-24-26-27)2-3-17(18)13-1-4-19(23-9-13)20-8-15(35-25-20)12-33-36(30,31)32;;/h1-4,7,9,15-16H,5-6,8,10-12H2,(H2,30,31,32);2*1H3/t15-,16-;;/m0../s1.

What are the key properties of diazanium;[(5S)-3-[5-[4-[(5R)-5-(4,5-dihydrotriazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate?

diazanium;[(5S)-3-[5-[4-[(5R)-5-(4,5-dihydrotriazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate has a molecular weight of 554.48 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diazanium;[(5S)-3-[5-[4-[(5R)-5-(4,5-dihydrotriazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate is sourced from PubChem (CID 160875194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).