3-[4-amino-3-methanimidoyl-5-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]benzamide

C22H23N3O6 — CID 145203758

About 3-[4-amino-3-methanimidoyl-5-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]benzamide

3-[4-amino-3-methanimidoyl-5-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]benzamide (PubChem CID 145203758) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[4-amino-3-methanimidoyl-5-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-amino-3-methanimidoyl-5-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]benzamide
• PubChem CID: 145203758
• Molecular Formula: C22H23N3O6
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.16
• IUPAC Name: 3-[4-amino-3-methanimidoyl-5-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]benzamide
• SMILES: [H]/N=C/c1cc(-c2cccc(C(N)=O)c2)cc(C#CC2OC(CO)[C@@H](O)C(O)C2O)c1N
• InChI: InChI=1S/C22H23N3O6/c23-9-15-8-14(11-2-1-3-13(6-11)22(25)30)7-12(18(15)24)4-5-16-19(27)21(29)20(28)17(10-26)31-16/h1-3,6-9,16-17,19-21,23,26-29H,10,24H2,(H2,25,30)/b23-9+/t16?,17?,19?,20-,21?/m1/s1
• InChIKey: QSVAMEHIOUUJLZ-BMDIWTQKSA-N
• XLogP: -0.77
• TPSA: 183.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-methanimidoyl-5-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]benzamide?

The IUPAC name of 3-[4-amino-3-methanimidoyl-5-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]benzamide (CID 145203758) is 3-[4-amino-3-methanimidoyl-5-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]benzamide.

What is the SMILES notation for 3-[4-amino-3-methanimidoyl-5-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]benzamide?

The canonical SMILES for 3-[4-amino-3-methanimidoyl-5-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]benzamide is [H]/N=C/c1cc(-c2cccc(C(N)=O)c2)cc(C#CC2OC(CO)[C@@H](O)C(O)C2O)c1N.

What is the InChIKey of 3-[4-amino-3-methanimidoyl-5-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]benzamide?

The InChIKey is QSVAMEHIOUUJLZ-BMDIWTQKSA-N. The full InChI is InChI=1S/C22H23N3O6/c23-9-15-8-14(11-2-1-3-13(6-11)22(25)30)7-12(18(15)24)4-5-16-19(27)21(29)20(28)17(10-26)31-16/h1-3,6-9,16-17,19-21,23,26-29H,10,24H2,(H2,25,30)/b23-9+/t16?,17?,19?,20-,21?/m1/s1.

What are the key properties of 3-[4-amino-3-methanimidoyl-5-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]benzamide?

3-[4-amino-3-methanimidoyl-5-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]benzamide has a molecular weight of 425.44 g/mol, XLogP of -0.77, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-3-methanimidoyl-5-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]benzamide is sourced from PubChem (CID 145203758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).