(4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C9H19N3O8 — CID 140976169

About (4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 140976169) has the molecular formula C9H19N3O8 and a molecular weight of 297.26 g/mol. Its IUPAC name is (4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 140976169
• Molecular Formula: C9H19N3O8
• Molecular Weight: 297.26 g/mol
• Exact Mass: 297.12
• IUPAC Name: (4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: NC1(N)[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@]1(N)O
• InChI: InChI=1S/C9H19N3O8/c10-8(19)2-7(18,6(16)17)20-5(9(8,11)12)4(15)3(14)1-13/h3-5,13-15,18-19H,1-2,10-12H2,(H,16,17)/t3-,4-,5+,7?,8+/m1/s1
• InChIKey: FMOBRYCNNFPDLL-GZSJKVLASA-N
• XLogP: -5.48
• TPSA: 225.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	297.26
LogP ≤ 5	-5.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 140976169) is (4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is NC1(N)[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@]1(N)O.

What is the InChIKey of (4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is FMOBRYCNNFPDLL-GZSJKVLASA-N. The full InChI is InChI=1S/C9H19N3O8/c10-8(19)2-7(18,6(16)17)20-5(9(8,11)12)4(15)3(14)1-13/h3-5,13-15,18-19H,1-2,10-12H2,(H,16,17)/t3-,4-,5+,7?,8+/m1/s1.

What are the key properties of (4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 297.26 g/mol, XLogP of -5.48, 4 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 140976169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).