5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C12H20F2N4O7 — CID 75576308

About 5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 75576308) has the molecular formula C12H20F2N4O7 and a molecular weight of 370.31 g/mol. Its IUPAC name is 5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 75576308
• Molecular Formula: C12H20F2N4O7
• Molecular Weight: 370.31 g/mol
• Exact Mass: 370.13
• IUPAC Name: 5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(N=C(N)N)C(F)C(F)(C(=O)O)OC1C(O)C(O)CO
• InChI: InChI=1S/C12H20F2N4O7/c1-3(20)17-5-6(18-11(15)16)9(13)12(14,10(23)24)25-8(5)7(22)4(21)2-19/h4-9,19,21-22H,2H2,1H3,(H,17,20)(H,23,24)(H4,15,16,18)
• InChIKey: XFCFNKGCFMUBDK-UHFFFAOYSA-N
• XLogP: -3.67
• TPSA: 200.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.31
LogP ≤ 5	-3.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 75576308) is 5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC(=O)NC1C(N=C(N)N)C(F)C(F)(C(=O)O)OC1C(O)C(O)CO.

What is the InChIKey of 5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is XFCFNKGCFMUBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4O7/c1-3(20)17-5-6(18-11(15)16)9(13)12(14,10(23)24)25-8(5)7(22)4(21)2-19/h4-9,19,21-22H,2H2,1H3,(H,17,20)(H,23,24)(H4,15,16,18).

What are the key properties of 5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 370.31 g/mol, XLogP of -3.67, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 75576308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).