ditert-butyl [(5R)-3-[3-fluoro-4-[6-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate

C29H35FN5O10P — CID 70917960

About ditert-butyl [(5R)-3-[3-fluoro-4-[6-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate

ditert-butyl [(5R)-3-[3-fluoro-4-[6-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate (PubChem CID 70917960) has the molecular formula C29H35FN5O10P and a molecular weight of 663.60 g/mol. Its IUPAC name is ditert-butyl [(5R)-3-[3-fluoro-4-[6-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate.

Molecular Properties

• Compound Name: ditert-butyl [(5R)-3-[3-fluoro-4-[6-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate
• PubChem CID: 70917960
• Molecular Formula: C29H35FN5O10P
• Molecular Weight: 663.60 g/mol
• Exact Mass: 663.21
• IUPAC Name: ditert-butyl [(5R)-3-[3-fluoro-4-[6-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate
• SMILES: CC(C)(C)OP(=O)(OC[C@H]1CN(c2ccc(-c3ccc(O[C@@H]4COc5nc([N+](=O)[O-])cn5C4)nc3)c(F)c2)C(=O)O1)OC(C)(C)C
• InChI: InChI=1S/C29H35FN5O10P/c1-28(2,3)44-46(39,45-29(4,5)6)41-17-21-14-34(27(36)43-21)19-8-9-22(23(30)11-19)18-7-10-25(31-12-18)42-20-13-33-15-24(35(37)38)32-26(33)40-16-20/h7-12,15,20-21H,13-14,16-17H2,1-6H3/t20-,21+/m0/s1
• InChIKey: RBIBACPJCLMPQB-LEWJYISDSA-N
• XLogP: 5.91
• TPSA: 166.61 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', '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 ditert-butyl [(5R)-3-[3-fluoro-4-[6-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate?

The IUPAC name of ditert-butyl [(5R)-3-[3-fluoro-4-[6-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate (CID 70917960) is ditert-butyl [(5R)-3-[3-fluoro-4-[6-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate.

What is the SMILES notation for ditert-butyl [(5R)-3-[3-fluoro-4-[6-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate?

The canonical SMILES for ditert-butyl [(5R)-3-[3-fluoro-4-[6-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate is CC(C)(C)OP(=O)(OC[C@H]1CN(c2ccc(-c3ccc(O[C@@H]4COc5nc([N+](=O)[O-])cn5C4)nc3)c(F)c2)C(=O)O1)OC(C)(C)C.

What is the InChIKey of ditert-butyl [(5R)-3-[3-fluoro-4-[6-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate?

The InChIKey is RBIBACPJCLMPQB-LEWJYISDSA-N. The full InChI is InChI=1S/C29H35FN5O10P/c1-28(2,3)44-46(39,45-29(4,5)6)41-17-21-14-34(27(36)43-21)19-8-9-22(23(30)11-19)18-7-10-25(31-12-18)42-20-13-33-15-24(35(37)38)32-26(33)40-16-20/h7-12,15,20-21H,13-14,16-17H2,1-6H3/t20-,21+/m0/s1.

What are the key properties of ditert-butyl [(5R)-3-[3-fluoro-4-[6-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate?

ditert-butyl [(5R)-3-[3-fluoro-4-[6-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate has a molecular weight of 663.60 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [(5R)-3-[3-fluoro-4-[6-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate is sourced from PubChem (CID 70917960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).