[(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid

C13H25F2N4O8P — CID 166677176

About [(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid

[(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid (PubChem CID 166677176) has the molecular formula C13H25F2N4O8P and a molecular weight of 434.33 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid
• PubChem CID: 166677176
• Molecular Formula: C13H25F2N4O8P
• Molecular Weight: 434.33 g/mol
• Exact Mass: 434.14
• IUPAC Name: [(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid
• SMILES: CCOP(=O)(O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](N=C(N)N)[C@H]1F
• InChI: InChI=1S/C13H25F2N4O8P/c1-3-26-28(24,25)13(15)11(14)8(19-12(16)17)7(18-5(2)21)10(27-13)9(23)6(22)4-20/h6-11,20,22-23H,3-4H2,1-2H3,(H,18,21)(H,24,25)(H4,16,17,19)/t6-,7-,8-,9-,10-,11-,13-/m1/s1
• InChIKey: LJQNIQZDADTMPR-MENWFVNHSA-N
• XLogP: -2.57
• TPSA: 209.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.33
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid?

The IUPAC name of [(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid (CID 166677176) is [(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid.

What is the SMILES notation for [(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid?

The canonical SMILES for [(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid is CCOP(=O)(O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](N=C(N)N)[C@H]1F.

What is the InChIKey of [(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid?

The InChIKey is LJQNIQZDADTMPR-MENWFVNHSA-N. The full InChI is InChI=1S/C13H25F2N4O8P/c1-3-26-28(24,25)13(15)11(14)8(19-12(16)17)7(18-5(2)21)10(27-13)9(23)6(22)4-20/h6-11,20,22-23H,3-4H2,1-2H3,(H,18,21)(H,24,25)(H4,16,17,19)/t6-,7-,8-,9-,10-,11-,13-/m1/s1.

What are the key properties of [(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid?

[(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid has a molecular weight of 434.33 g/mol, XLogP of -2.57, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid is sourced from PubChem (CID 166677176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).