(4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid

C11H18N4O9 — CID 140685411

IUPAC(4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid
SMILES[N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](NC(=O)CO)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C11H18N4O9/c12-15-13-2-6(19)9(21)10(22)8(14-7(20)3-16)4(17)1-5(18)11(23)24/h4,6,8-10,16-17,19,21-22H,1-3H2,(H,14,20)(H,23,24)/t4-,6+,8+,9+,10+/m0/s1
InChIKeyYZWRZAFNPCZPGE-KQCZLNONSA-N
MW350.28 g/mol
LogP-3.74
Rot. Bonds11

About (4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid

(4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid (PubChem CID 140685411) has the molecular formula C11H18N4O9 and a molecular weight of 350.28 g/mol. Its IUPAC name is (4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid.

Molecular Properties

Compound Name(4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid
PubChem CID140685411
Molecular FormulaC11H18N4O9
Molecular Weight350.28 g/mol
Exact Mass350.11
IUPAC Name(4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid
SMILES[N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](NC(=O)CO)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C11H18N4O9/c12-15-13-2-6(19)9(21)10(22)8(14-7(20)3-16)4(17)1-5(18)11(23)24/h4,6,8-10,16-17,19,21-22H,1-3H2,(H,14,20)(H,23,24)/t4-,6+,8+,9+,10+/m0/s1
InChIKeyYZWRZAFNPCZPGE-KQCZLNONSA-N
XLogP-3.74
TPSA233.38 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.28
LogP ≤ 5-3.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid?
The IUPAC name of (4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid (CID 140685411) is (4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid.
What is the SMILES notation for (4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid?
The canonical SMILES for (4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid is [N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](NC(=O)CO)[C@@H](O)CC(=O)C(=O)O.
What is the InChIKey of (4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid?
The InChIKey is YZWRZAFNPCZPGE-KQCZLNONSA-N. The full InChI is InChI=1S/C11H18N4O9/c12-15-13-2-6(19)9(21)10(22)8(14-7(20)3-16)4(17)1-5(18)11(23)24/h4,6,8-10,16-17,19,21-22H,1-3H2,(H,14,20)(H,23,24)/t4-,6+,8+,9+,10+/m0/s1.
What are the key properties of (4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid?
(4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid has a molecular weight of 350.28 g/mol, XLogP of -3.74, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,7R,8R)-9-azido-4,6,7,8-tetrahydroxy-5-[(2-hydroxyacetyl)amino]-2-oxononanoic acid is sourced from PubChem (CID 140685411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).