(2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide

C18H19BrN4O4 — CID 131883093

IUPAC(2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide
SMILESOC[C@H]1O[C@H](c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)[C@@H](O)[C@H]1O.[Br-]
InChIInChI=1S/C18H19N4O4.BrH/c23-11-14-15(24)16(25)17(26-14)18-19-21(12-7-3-1-4-8-12)22(20-18)13-9-5-2-6-10-13;/h1-10,14-17,23-25H,11H2;1H/q+1;/p-1/t14-,15+,16+,17+;/m1./s1
InChIKeyWWUKWYKXYNNWSE-UTTFALACSA-M
MW435.28 g/mol
LogP-3.30
Rot. Bonds4

About (2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide

(2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide (PubChem CID 131883093) has the molecular formula C18H19BrN4O4 and a molecular weight of 435.28 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide
PubChem CID131883093
Molecular FormulaC18H19BrN4O4
Molecular Weight435.28 g/mol
Exact Mass434.06
IUPAC Name(2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide
SMILESOC[C@H]1O[C@H](c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)[C@@H](O)[C@H]1O.[Br-]
InChIInChI=1S/C18H19N4O4.BrH/c23-11-14-15(24)16(25)17(26-14)18-19-21(12-7-3-1-4-8-12)22(20-18)13-9-5-2-6-10-13;/h1-10,14-17,23-25H,11H2;1H/q+1;/p-1/t14-,15+,16+,17+;/m1./s1
InChIKeyWWUKWYKXYNNWSE-UTTFALACSA-M
XLogP-3.30
TPSA104.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 5-3.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-diphenyl-1,2,4-triazole-3-thione
CID 171984587
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-phenylpyrrol-2-yl)oxyoxane-3,4,5-triol
CID 174773100
(2S,3R,4S,5R)-2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10609441
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione
CID 100942361
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]oxolane-3,4-diol
CID 71732378
methyl 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylpyrimidine-4-carboxylate
CID 71732471
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
(3S,4R,6R)-5-fluoro-2-(hydroxymethyl)-6-phenoxyoxane-3,4-diol
CID 172642131
(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-3-phenylmethoxyoxane-2,4,5-triol
CID 91699471

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide?
The IUPAC name of (2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide (CID 131883093) is (2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide.
What is the SMILES notation for (2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide?
The canonical SMILES for (2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide is OC[C@H]1O[C@H](c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)[C@@H](O)[C@H]1O.[Br-].
What is the InChIKey of (2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide?
The InChIKey is WWUKWYKXYNNWSE-UTTFALACSA-M. The full InChI is InChI=1S/C18H19N4O4.BrH/c23-11-14-15(24)16(25)17(26-14)18-19-21(12-7-3-1-4-8-12)22(20-18)13-9-5-2-6-10-13;/h1-10,14-17,23-25H,11H2;1H/q+1;/p-1/t14-,15+,16+,17+;/m1./s1.
What are the key properties of (2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide?
(2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide has a molecular weight of 435.28 g/mol, XLogP of -3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(2,3-diphenyltetrazol-2-ium-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide is sourced from PubChem (CID 131883093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).