actinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol

C10H19Ac3N3O4 — CID 59078191

IUPACactinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol
SMILESCC(C)(C)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=[N+]=[N-].[Ac].[Ac].[Ac]
InChIInChI=1S/C10H19N3O4.3Ac/c1-10(2,3)9-6(12-13-11)8(16)7(15)5(4-14)17-9;;;/h5-9,14-16H,4H2,1-3H3;;;/t5-,6-,7+,8-,9-;;;/m1.../s1
InChIKeyKHXUYVZHACBXJY-PAWINSRNSA-N
MW926.28 g/mol
LogP0.19
Rot. Bonds2

About actinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol

actinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 59078191) has the molecular formula C10H19Ac3N3O4 and a molecular weight of 926.28 g/mol. Its IUPAC name is actinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Nameactinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID59078191
Molecular FormulaC10H19Ac3N3O4
Molecular Weight926.28 g/mol
Exact Mass926.22
IUPAC Nameactinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol
SMILESCC(C)(C)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=[N+]=[N-].[Ac].[Ac].[Ac]
InChIInChI=1S/C10H19N3O4.3Ac/c1-10(2,3)9-6(12-13-11)8(16)7(15)5(4-14)17-9;;;/h5-9,14-16H,4H2,1-3H3;;;/t5-,6-,7+,8-,9-;;;/m1.../s1
InChIKeyKHXUYVZHACBXJY-PAWINSRNSA-N
XLogP0.19
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500926.28
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of actinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of actinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol (CID 59078191) is actinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for actinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for actinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol is CC(C)(C)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=[N+]=[N-].[Ac].[Ac].[Ac].
What is the InChIKey of actinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is KHXUYVZHACBXJY-PAWINSRNSA-N. The full InChI is InChI=1S/C10H19N3O4.3Ac/c1-10(2,3)9-6(12-13-11)8(16)7(15)5(4-14)17-9;;;/h5-9,14-16H,4H2,1-3H3;;;/t5-,6-,7+,8-,9-;;;/m1.../s1.
What are the key properties of actinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol?
actinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 926.28 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(2R,3R,4R,5R,6S)-5-azido-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 59078191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).