(3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol

C6H13NO3 — CID 139888922

IUPAC(3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol
SMILES[H]/N=C(\[2H])C[C@@H](O)[C@H](O)CCO
InChIInChI=1S/C6H13NO3/c7-3-1-5(9)6(10)2-4-8/h3,5-10H,1-2,4H2/b7-3+/t5-,6-/m1/s1/i3D
InChIKeyPSDGVWARGFMMJJ-OGJWSZIFSA-N
MW148.18 g/mol
LogP-0.87
Rot. Bonds5

About (3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol

(3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol (PubChem CID 139888922) has the molecular formula C6H13NO3 and a molecular weight of 148.18 g/mol. Its IUPAC name is (3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol.

Molecular Properties

Compound Name(3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol
PubChem CID139888922
Molecular FormulaC6H13NO3
Molecular Weight148.18 g/mol
Exact Mass148.10
IUPAC Name(3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol
SMILES[H]/N=C(\[2H])C[C@@H](O)[C@H](O)CCO
InChIInChI=1S/C6H13NO3/c7-3-1-5(9)6(10)2-4-8/h3,5-10H,1-2,4H2/b7-3+/t5-,6-/m1/s1/i3D
InChIKeyPSDGVWARGFMMJJ-OGJWSZIFSA-N
XLogP-0.87
TPSA84.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol?
The IUPAC name of (3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol (CID 139888922) is (3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol.
What is the SMILES notation for (3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol?
The canonical SMILES for (3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol is [H]/N=C(\[2H])C[C@@H](O)[C@H](O)CCO.
What is the InChIKey of (3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol?
The InChIKey is PSDGVWARGFMMJJ-OGJWSZIFSA-N. The full InChI is InChI=1S/C6H13NO3/c7-3-1-5(9)6(10)2-4-8/h3,5-10H,1-2,4H2/b7-3+/t5-,6-/m1/s1/i3D.
What are the key properties of (3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol?
(3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol has a molecular weight of 148.18 g/mol, XLogP of -0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-6-deuterio-6-iminohexane-1,3,4-triol is sourced from PubChem (CID 139888922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).