(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol

C24H24N2O7S — CID 87523182

IUPAC(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol
SMILESOC[C@H]1O[C@@H](O)[C@H](OOc2cccc3ncn(Cc4ccc(-c5ccsc5)cc4)c23)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H24N2O7S/c27-11-19-21(28)22(29)23(24(30)31-19)33-32-18-3-1-2-17-20(18)26(13-25-17)10-14-4-6-15(7-5-14)16-8-9-34-12-16/h1-9,12-13,19,21-24,27-30H,10-11H2/t19-,21-,22+,23-,24-/m1/s1
InChIKeyIUDZZIWXEJKQRO-PFKOEMKTSA-N
MW484.53 g/mol
LogP1.92
Rot. Bonds7

About (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol

(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol (PubChem CID 87523182) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol
PubChem CID87523182
Molecular FormulaC24H24N2O7S
Molecular Weight484.53 g/mol
Exact Mass484.13
IUPAC Name(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol
SMILESOC[C@H]1O[C@@H](O)[C@H](OOc2cccc3ncn(Cc4ccc(-c5ccsc5)cc4)c23)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H24N2O7S/c27-11-19-21(28)22(29)23(24(30)31-19)33-32-18-3-1-2-17-20(18)26(13-25-17)10-14-4-6-15(7-5-14)16-8-9-34-12-16/h1-9,12-13,19,21-24,27-30H,10-11H2/t19-,21-,22+,23-,24-/m1/s1
InChIKeyIUDZZIWXEJKQRO-PFKOEMKTSA-N
XLogP1.92
TPSA126.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5R,6S)-3-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 69038186
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]benzimidazol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11326994
(2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 87471803
(2R,3R,4S,5S,6R)-3-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 87470504
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-(4-phenylphenoxy)oxane-2,4,5-triol
CID 71077860
(2S,3R,4S,5S,6R)-3-[(4-fluorophenyl)methoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70223591
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3-(2-hydroxyphenoxy)oxane-2,4,5-triol
CID 67748323
(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-3-phenylmethoxyoxane-2,4,5-triol
CID 91699471
6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 3008130
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-thiophen-3-yloxane-3,4,5-triol
CID 102451889
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
(2R,3R,4S,5R,6R)-3-(2-aminophenoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67177615

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol (CID 87523182) is (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol is OC[C@H]1O[C@@H](O)[C@H](OOc2cccc3ncn(Cc4ccc(-c5ccsc5)cc4)c23)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol?
The InChIKey is IUDZZIWXEJKQRO-PFKOEMKTSA-N. The full InChI is InChI=1S/C24H24N2O7S/c27-11-19-21(28)22(29)23(24(30)31-19)33-32-18-3-1-2-17-20(18)26(13-25-17)10-14-4-6-15(7-5-14)16-8-9-34-12-16/h1-9,12-13,19,21-24,27-30H,10-11H2/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol?
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol has a molecular weight of 484.53 g/mol, XLogP of 1.92, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[3-[(4-thiophen-3-ylphenyl)methyl]benzimidazol-4-yl]peroxyoxane-2,4,5-triol is sourced from PubChem (CID 87523182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).