[3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate

C31H32FN6O6P — CID 145042305

About [3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate

[3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate (PubChem CID 145042305) has the molecular formula C31H32FN6O6P and a molecular weight of 634.61 g/mol. Its IUPAC name is [3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate.

Molecular Properties

• Compound Name: [3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate
• PubChem CID: 145042305
• Molecular Formula: C31H32FN6O6P
• Molecular Weight: 634.61 g/mol
• Exact Mass: 634.21
• IUPAC Name: [3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate
• SMILES: CN(N)/N=C(\N)c1ccc(-c2ccc(N3CC(COP(=O)(OCc4ccccc4)OCc4ccccc4)OC3=O)cc2F)cn1
• InChI: InChI=1S/C31H32FN6O6P/c1-37(34)36-30(33)29-15-12-24(17-35-29)27-14-13-25(16-28(27)32)38-18-26(44-31(38)39)21-43-45(40,41-19-22-8-4-2-5-9-22)42-20-23-10-6-3-7-11-23/h2-17,26H,18-21,34H2,1H3,(H2,33,36)
• InChIKey: ZDQIFWFDNDEZJY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 154.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate?

The IUPAC name of [3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate (CID 145042305) is [3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate.

What is the SMILES notation for [3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate?

The canonical SMILES for [3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate is CN(N)/N=C(\N)c1ccc(-c2ccc(N3CC(COP(=O)(OCc4ccccc4)OCc4ccccc4)OC3=O)cc2F)cn1.

What is the InChIKey of [3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate?

The InChIKey is ZDQIFWFDNDEZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN6O6P/c1-37(34)36-30(33)29-15-12-24(17-35-29)27-14-13-25(16-28(27)32)38-18-26(44-31(38)39)21-43-45(40,41-19-22-8-4-2-5-9-22)42-20-23-10-6-3-7-11-23/h2-17,26H,18-21,34H2,1H3,(H2,33,36).

What are the key properties of [3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate?

[3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate has a molecular weight of 634.61 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dibenzyl phosphate is sourced from PubChem (CID 145042305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).