(1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol

C8H15NO3 — CID 45040453

IUPAC(1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
SMILES[3H]C1CN2C[C@@H](O)[C@@H](O)[C@H]2[C@H](O)C1[3H]
InChIInChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1/i1T,2T/t1?,2?,5-,6-,7-,8-
InChIKeyFXUAIOOAOAVCGD-MIEHMAQMSA-N
MW177.23 g/mol
LogP-1.45
Rot. Bonds

About (1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol

(1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol (PubChem CID 45040453) has the molecular formula C8H15NO3 and a molecular weight of 177.23 g/mol. Its IUPAC name is (1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol.

Molecular Properties

Compound Name(1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
PubChem CID45040453
Molecular FormulaC8H15NO3
Molecular Weight177.23 g/mol
Exact Mass177.12
IUPAC Name(1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
SMILES[3H]C1CN2C[C@@H](O)[C@@H](O)[C@H]2[C@H](O)C1[3H]
InChIInChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1/i1T,2T/t1?,2?,5-,6-,7-,8-
InChIKeyFXUAIOOAOAVCGD-MIEHMAQMSA-N
XLogP-1.45
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-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 (1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The IUPAC name of (1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol (CID 45040453) is (1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol.
What is the SMILES notation for (1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The canonical SMILES for (1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol is [3H]C1CN2C[C@@H](O)[C@@H](O)[C@H]2[C@H](O)C1[3H].
What is the InChIKey of (1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The InChIKey is FXUAIOOAOAVCGD-MIEHMAQMSA-N. The full InChI is InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1/i1T,2T/t1?,2?,5-,6-,7-,8-.
What are the key properties of (1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
(1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol has a molecular weight of 177.23 g/mol, XLogP of -1.45, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol is sourced from PubChem (CID 45040453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).