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

C10H19Ac2N3O3 — CID 59078205

IUPACactinium;(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol
SMILESC[C@@H]1O[C@@H](C(C)(C)C)[C@H](N=[N+]=[N-])[C@H](O)[C@H]1O.[Ac].[Ac]
InChIInChI=1S/C10H19N3O3.2Ac/c1-5-7(14)8(15)6(12-13-11)9(16-5)10(2,3)4;;/h5-9,14-15H,1-4H3;;/t5-,6+,7-,8-,9+;;/m0../s1
InChIKeyGREJMLUABIJONI-CMCZTEHISA-N
MW683.28 g/mol
LogP1.22
Rot. Bonds1

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

actinium;(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol (PubChem CID 59078205) has the molecular formula C10H19Ac2N3O3 and a molecular weight of 683.28 g/mol. Its IUPAC name is actinium;(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol.

Molecular Properties

Compound Nameactinium;(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol
PubChem CID59078205
Molecular FormulaC10H19Ac2N3O3
Molecular Weight683.28 g/mol
Exact Mass683.20
IUPAC Nameactinium;(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol
SMILESC[C@@H]1O[C@@H](C(C)(C)C)[C@H](N=[N+]=[N-])[C@H](O)[C@H]1O.[Ac].[Ac]
InChIInChI=1S/C10H19N3O3.2Ac/c1-5-7(14)8(15)6(12-13-11)9(16-5)10(2,3)4;;/h5-9,14-15H,1-4H3;;/t5-,6+,7-,8-,9+;;/m0../s1
InChIKeyGREJMLUABIJONI-CMCZTEHISA-N
XLogP1.22
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol?
The IUPAC name of actinium;(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol (CID 59078205) is actinium;(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol.
What is the SMILES notation for actinium;(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol?
The canonical SMILES for actinium;(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol is C[C@@H]1O[C@@H](C(C)(C)C)[C@H](N=[N+]=[N-])[C@H](O)[C@H]1O.[Ac].[Ac].
What is the InChIKey of actinium;(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol?
The InChIKey is GREJMLUABIJONI-CMCZTEHISA-N. The full InChI is InChI=1S/C10H19N3O3.2Ac/c1-5-7(14)8(15)6(12-13-11)9(16-5)10(2,3)4;;/h5-9,14-15H,1-4H3;;/t5-,6+,7-,8-,9+;;/m0../s1.
What are the key properties of actinium;(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol?
actinium;(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol has a molecular weight of 683.28 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(2S,3R,4S,5R,6S)-5-azido-6-tert-butyl-2-methyloxane-3,4-diol is sourced from PubChem (CID 59078205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).