actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H25Ac6N3O10S — CID 20677822

IUPACactinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[N-]=[N+]=NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1S(=O)c1ccccc1
InChIInChI=1S/C18H25N3O10S.6Ac/c19-21-20-11-13(25)16(31-17-15(27)14(26)12(24)9(6-22)29-17)10(7-23)30-18(11)32(28)8-4-2-1-3-5-8;;;;;;/h1-5,9-18,22-27H,6-7H2;;;;;;
InChIKeyYDDKGNYPTZEFAF-UHFFFAOYSA-N
MW1837.48 g/mol
LogP-2.26
Rot. Bonds7

About actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 20677822) has the molecular formula C18H25Ac6N3O10S and a molecular weight of 1837.48 g/mol. Its IUPAC name is actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Nameactinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID20677822
Molecular FormulaC18H25Ac6N3O10S
Molecular Weight1837.48 g/mol
Exact Mass1837.29
IUPAC Nameactinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[N-]=[N+]=NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1S(=O)c1ccccc1
InChIInChI=1S/C18H25N3O10S.6Ac/c19-21-20-11-13(25)16(31-17-15(27)14(26)12(24)9(6-22)29-17)10(7-23)30-18(11)32(28)8-4-2-1-3-5-8;;;;;;/h1-5,9-18,22-27H,6-7H2;;;;;;
InChIKeyYDDKGNYPTZEFAF-UHFFFAOYSA-N
XLogP-2.26
TPSA214.90 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001837.48
LogP ≤ 5-2.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

(2S,5R)-2-[(3S,6R)-6-azido-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 138966127
(4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 134814349
(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 11266468
(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 15343435
Actinium;5-azido-6-(benzenesulfinyl)-2-(hydroxymethyl)oxane-3,4-diol
CID 20677816
Actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol
CID 20677818
Actinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol
CID 20677828
5-Azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 23115755
(2R,3R,4R,5R,6R)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol
CID 56634870
(2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol
CID 57133235
(6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58097838
(3R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 58097849

Frequently Asked Questions

What is the IUPAC name of actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 20677822) is actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is [Ac].[Ac].[Ac].[Ac].[Ac].[Ac].[N-]=[N+]=NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1S(=O)c1ccccc1.
What is the InChIKey of actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YDDKGNYPTZEFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O10S.6Ac/c19-21-20-11-13(25)16(31-17-15(27)14(26)12(24)9(6-22)29-17)10(7-23)30-18(11)32(28)8-4-2-1-3-5-8;;;;;;/h1-5,9-18,22-27H,6-7H2;;;;;;.
What are the key properties of actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1837.48 g/mol, XLogP of -2.26, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 20677822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).