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

C12H15Ac3N3O5S — CID 20677816

IUPACactinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol
SMILES[Ac].[Ac].[Ac].[N-]=[N+]=NC1C(O)C(O)C(CO)OC1S(=O)c1ccccc1
InChIInChI=1S/C12H15N3O5S.3Ac/c13-15-14-9-11(18)10(17)8(6-16)20-12(9)21(19)7-4-2-1-3-5-7;;;/h1-5,8-12,16-18H,6H2;;;
InChIKeyNGNJKQNIOJCNAW-UHFFFAOYSA-N
MW994.34 g/mol
LogP-0.09
Rot. Bonds4

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

actinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 20677816) has the molecular formula C12H15Ac3N3O5S and a molecular weight of 994.34 g/mol. Its IUPAC name is actinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Nameactinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID20677816
Molecular FormulaC12H15Ac3N3O5S
Molecular Weight994.34 g/mol
Exact Mass994.16
IUPAC Nameactinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol
SMILES[Ac].[Ac].[Ac].[N-]=[N+]=NC1C(O)C(O)C(CO)OC1S(=O)c1ccccc1
InChIInChI=1S/C12H15N3O5S.3Ac/c13-15-14-9-11(18)10(17)8(6-16)20-12(9)21(19)7-4-2-1-3-5-7;;;/h1-5,8-12,16-18H,6H2;;;
InChIKeyNGNJKQNIOJCNAW-UHFFFAOYSA-N
XLogP-0.09
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500994.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
(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
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,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
(2R,3S,4R,5S,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 90811250
(3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol
CID 91153211
(2R,3S,4R,5R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 101143426
(3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol
CID 135041697
(2R,3S,4R,5R,6S)-5-azido-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 132537636

Frequently Asked Questions

What is the IUPAC name of actinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of actinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol (CID 20677816) is actinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for actinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for actinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol is [Ac].[Ac].[Ac].[N-]=[N+]=NC1C(O)C(O)C(CO)OC1S(=O)c1ccccc1.
What is the InChIKey of actinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is NGNJKQNIOJCNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S.3Ac/c13-15-14-9-11(18)10(17)8(6-16)20-12(9)21(19)7-4-2-1-3-5-7;;;/h1-5,8-12,16-18H,6H2;;;.
What are the key properties of actinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol?
actinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 994.34 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 20677816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).