(2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol

C12H25N3O3 — CID 18654068

IUPAC(2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol
SMILESCCCCCC[C@@H](CO)[C@@H](O)C(C)(O)CN=[N+]=[N-]
InChIInChI=1S/C12H25N3O3/c1-3-4-5-6-7-10(8-16)11(17)12(2,18)9-14-15-13/h10-11,16-18H,3-9H2,1-2H3/t10-,11+,12?/m0/s1
InChIKeyXUHFTPVPRLGEKC-WIKAKEFZSA-N
MW259.35 g/mol
LogP1.99
Rot. Bonds10

About (2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol

(2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol (PubChem CID 18654068) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol.

Molecular Properties

Compound Name(2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol
PubChem CID18654068
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name(2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol
SMILESCCCCCC[C@@H](CO)[C@@H](O)C(C)(O)CN=[N+]=[N-]
InChIInChI=1S/C12H25N3O3/c1-3-4-5-6-7-10(8-16)11(17)12(2,18)9-14-15-13/h10-11,16-18H,3-9H2,1-2H3/t10-,11+,12?/m0/s1
InChIKeyXUHFTPVPRLGEKC-WIKAKEFZSA-N
XLogP1.99
TPSA109.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol 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 (2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol?
The IUPAC name of (2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol (CID 18654068) is (2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol.
What is the SMILES notation for (2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol?
The canonical SMILES for (2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol is CCCCCC[C@@H](CO)[C@@H](O)C(C)(O)CN=[N+]=[N-].
What is the InChIKey of (2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol?
The InChIKey is XUHFTPVPRLGEKC-WIKAKEFZSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-3-4-5-6-7-10(8-16)11(17)12(2,18)9-14-15-13/h10-11,16-18H,3-9H2,1-2H3/t10-,11+,12?/m0/s1.
What are the key properties of (2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol?
(2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol has a molecular weight of 259.35 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-azido-2-hexyl-4-methylpentane-1,3,4-triol is sourced from PubChem (CID 18654068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).