actinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol

C12H15Ac2N3O4S — CID 20677828

IUPACactinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol
SMILESCC1OC(S(=O)c2ccccc2)C(N=[N+]=[N-])C(O)C1O.[Ac].[Ac]
InChIInChI=1S/C12H15N3O4S.2Ac/c1-7-10(16)11(17)9(14-15-13)12(19-7)20(18)8-5-3-2-4-6-8;;/h2-7,9-12,16-17H,1H3;;
InChIKeyGXYXCMLNWGFHOW-UHFFFAOYSA-N
MW751.34 g/mol
LogP0.94
Rot. Bonds3

About actinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol

actinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol (PubChem CID 20677828) has the molecular formula C12H15Ac2N3O4S and a molecular weight of 751.34 g/mol. Its IUPAC name is actinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol.

Molecular Properties

Compound Nameactinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol
PubChem CID20677828
Molecular FormulaC12H15Ac2N3O4S
Molecular Weight751.34 g/mol
Exact Mass751.13
IUPAC Nameactinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol
SMILESCC1OC(S(=O)c2ccccc2)C(N=[N+]=[N-])C(O)C1O.[Ac].[Ac]
InChIInChI=1S/C12H15N3O4S.2Ac/c1-7-10(16)11(17)9(14-15-13)12(19-7)20(18)8-5-3-2-4-6-8;;/h2-7,9-12,16-17H,1H3;;
InChIKeyGXYXCMLNWGFHOW-UHFFFAOYSA-N
XLogP0.94
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
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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Related Compounds

(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 46885358
(2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol
CID 138966129
(2S,3R,4R,5R)-2-[azido(hydroxy)methyl]-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 137527336
(2R,3R,4S,5R,6S)-2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 137531440
(2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 138577361
2-(Azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 166506882
(3R,4S,5R,6S)-2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 169956292
(2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol
CID 11404513
(2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol
CID 11774852
(2R,3S,4R,5S,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 90811250
(2R,3S,4R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 101143426
(2R,3S,4S,5S)-4-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
CID 134895010

Frequently Asked Questions

What is the IUPAC name of actinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol?
The IUPAC name of actinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol (CID 20677828) is actinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol.
What is the SMILES notation for actinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol?
The canonical SMILES for actinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol is CC1OC(S(=O)c2ccccc2)C(N=[N+]=[N-])C(O)C1O.[Ac].[Ac].
What is the InChIKey of actinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol?
The InChIKey is GXYXCMLNWGFHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S.2Ac/c1-7-10(16)11(17)9(14-15-13)12(19-7)20(18)8-5-3-2-4-6-8;;/h2-7,9-12,16-17H,1H3;;.
What are the key properties of actinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol?
actinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol has a molecular weight of 751.34 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol is sourced from PubChem (CID 20677828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).