ContaminantDB: N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:54:03 UTC

Update Date

2016-11-09 01:21:20 UTC

Accession Number

CHEM035580

Identification

Common Name

N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5,6-Dimethyl-1-alpha-D-ribofuranosylbenzimidazole 5'-phosphate	ChEBI
alpha-Ribazole-5'-p	ChEBI
ALPHA-RIBAZOLE-5'-phosphATE	ChEBI
N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole	ChEBI
N(1)-(5-Phosphoribosyl)-5,6-dimethylbenzimidazole	ChEBI
PHOSPHORIC ACID mono-[5-(5,6-dimethyl-benzoimidazol-1-yl)-3,4-dihydroxy-tetrahydro-furan-2ylmethyl] ester	ChEBI
alpha-Ribazole 5'-phosphate	Kegg
5,6-Dimethyl-1-a-D-ribofuranosylbenzimidazole 5'-phosphate	Generator
5,6-Dimethyl-1-a-D-ribofuranosylbenzimidazole 5'-phosphoric acid	Generator
5,6-Dimethyl-1-alpha-D-ribofuranosylbenzimidazole 5'-phosphoric acid	Generator
5,6-Dimethyl-1-α-D-ribofuranosylbenzimidazole 5'-phosphate	Generator
5,6-Dimethyl-1-α-D-ribofuranosylbenzimidazole 5'-phosphoric acid	Generator
a-Ribazole-5'-p	Generator
Α-ribazole-5'-p	Generator
a-RIBAZOLE-5'-phosphate	Generator
a-RIBAZOLE-5'-phosphoric acid	Generator
alpha-RIBAZOLE-5'-phosphoric acid	Generator
Α-ribazole-5'-phosphate	Generator
Α-ribazole-5'-phosphoric acid	Generator
N1-(5-Phospho-α-D-ribosyl)-5,6-dimethylbenzimidazole	Generator
PHOSPHate mono-[5-(5,6-dimethyl-benzoimidazol-1-yl)-3,4-dihydroxy-tetrahydro-furan-2ylmethyl] ester	Generator
a-Ribazole 5'-phosphate	Generator
a-Ribazole 5'-phosphoric acid	Generator
alpha-Ribazole 5'-phosphoric acid	Generator
Α-ribazole 5'-phosphate	Generator
Α-ribazole 5'-phosphoric acid	Generator
alpha-Ribazole-5'-PO4	HMDB
N1-(5-phospho-alpha-delta-Ribosyl)-5,6-dimethylbenzimidazole	HMDB

Chemical Formula

C₁₄H₁₉N₂O₇P

Average Molecular Mass

358.284 g/mol

Monoisotopic Mass

358.093 g/mol

CAS Registry Number

975-91-7

IUPAC Name

{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

Traditional Name

α-ribazole-5'-P

SMILES

CC1=CC2=C(C=C1C)N(C=N2)[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1

InChI Key

ZMRGXEJKZPRBPJ-SYQHCUMBSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzimidazole ribonucleosides and ribonucleotides. These are nucleosides with a structure that consists of an imidazole moiety of benzimidazole is N-linked to a ribose (or deoxyribose). Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Benzimidazole ribonucleosides and ribonucleotides

Sub Class

Not Available

Direct Parent

Benzimidazole ribonucleosides and ribonucleotides

Alternative Parents

Substituents

1-ribofuranosylbenzimidazole
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Benzimidazole
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Benzenoid
Azole
Tetrahydrofuran
Imidazole
Heteroaromatic compound
1,2-diol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

ribose monophosphate (CHEBI:16837 )
1-ribosylbenzimidazole (CHEBI:16837 )
dimethylbenzimidazole (CHEBI:16837 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.53 g/L	ALOGPS
logP	-0.32	ALOGPS
logP	-1.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	5.81	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	82.52 m³·mol⁻¹	ChemAxon
Polarizability	34.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9612000000-fb21cfa813df9fff3f0d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-01vk-5943100000-cb128df76b1b27f96534	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0924000000-ca83b2cabb6f848fb606	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1910000000-f1a785d3193f0d8ff5bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0900000000-047b40eca213cd9b3d4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6s-7709000000-c0797f58260c9a1a6a6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-8900000000-1229d2ae6136dbe43637	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-e3828a9e7ec68e9998b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3009000000-6535ffb46debd0ae1f34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9001000000-578749d5ff31e4fab5ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-d4ee221347b2259634d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4j-0719000000-2538d2d5f670e5ddcec9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0923000000-40c17e787a25cabb848e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-4900000000-6c85eaa5dbac4013d383	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB02030

HMDB ID

HMDB0003882

FooDB ID

FDB023243

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

ECMDB03882

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole (CHEM035580)

Structure for CHEM035580: N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole