actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol

C19H28Ac3N4O7S — CID 20677818

IUPACactinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol
SMILESCOC1C(C)OC(Sc2ccccc2)C(OC2OC(CO)C(O)C(O)C2N=[N+]=[N-])C1N.[Ac].[Ac].[Ac]
InChIInChI=1S/C19H28N4O7S.3Ac/c1-9-16(27-2)12(20)17(19(28-9)31-10-6-4-3-5-7-10)30-18-13(22-23-21)15(26)14(25)11(8-24)29-18;;;/h3-7,9,11-19,24-26H,8,20H2,1-2H3;;;
InChIKeyHWMHTLUBWHNMTP-UHFFFAOYSA-N
MW1137.52 g/mol
LogP0.37
Rot. Bonds7

About actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol

actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 20677818) has the molecular formula C19H28Ac3N4O7S and a molecular weight of 1137.52 g/mol. Its IUPAC name is actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Nameactinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID20677818
Molecular FormulaC19H28Ac3N4O7S
Molecular Weight1137.52 g/mol
Exact Mass1137.25
IUPAC Nameactinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol
SMILESCOC1C(C)OC(Sc2ccccc2)C(OC2OC(CO)C(O)C(O)C2N=[N+]=[N-])C1N.[Ac].[Ac].[Ac]
InChIInChI=1S/C19H28N4O7S.3Ac/c1-9-16(27-2)12(20)17(19(28-9)31-10-6-4-3-5-7-10)30-18-13(22-23-21)15(26)14(25)11(8-24)29-18;;;/h3-7,9,11-19,24-26H,8,20H2,1-2H3;;;
InChIKeyHWMHTLUBWHNMTP-UHFFFAOYSA-N
XLogP0.37
TPSA172.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001137.52
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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,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
(1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314403
(1~{R},2~{S},3~{S},4~{R},5~{S})-2-azanyl-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 171662163
(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
Actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20677822
(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-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 58097840
(3R,4R,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 58676473
(3S,5S,6S)-5-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 70799045
(3S,6S)-5-amino-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 70807641

Frequently Asked Questions

What is the IUPAC name of actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol (CID 20677818) is actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol is COC1C(C)OC(Sc2ccccc2)C(OC2OC(CO)C(O)C(O)C2N=[N+]=[N-])C1N.[Ac].[Ac].[Ac].
What is the InChIKey of actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is HWMHTLUBWHNMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O7S.3Ac/c1-9-16(27-2)12(20)17(19(28-9)31-10-6-4-3-5-7-10)30-18-13(22-23-21)15(26)14(25)11(8-24)29-18;;;/h3-7,9,11-19,24-26H,8,20H2,1-2H3;;;.
What are the key properties of actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol?
actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 1137.52 g/mol, XLogP of 0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 20677818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).