Showing Compound Inosine 5'-diphosphate (FDB023146)

Record Information

Version

1.0

Creation date

2011-09-21 00:25:20 UTC

Update date

2015-07-21 06:57:32 UTC

Primary ID

FDB023146

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Inosine 5'-diphosphate

Description

IDP, also known as riboxin or 5'-IDP, belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. IDP is a moderately basic compound (based on its pKa). IDP exists in all living species, ranging from bacteria to humans.

CAS Number

86-04-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
5'-IDP	HMDB
Diphosphate, inosine	HMDB
IDP	hmdb
Inosine 5'-(trihydrogen diate)	HMDB
Inosine 5'-(trihydrogen diphosphate)	HMDB
Inosine 5'-(trihydrogen pyroate)	HMDB
Inosine 5'-(trihydrogen pyrophosphate)	HMDB
Inosine 5'-diate	HMDB
Inosine 5'-diphosphate	HMDB
Inosine 5'-pyroate	HMDB

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.26 g/L	ALOGPS
logP	-0.99	ALOGPS
logP	-3.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	1.73	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	222.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.64 m³·mol⁻¹	ChemAxon
Polarizability	33.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C10H14N4O11P2

IUPAC name

[({[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

InChI Identifier

InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10?/m1/s1

InChI Key

JPXZQMKKFWMMGK-VTHZCTBJSA-N

Isomeric SMILES

O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)OC([C@@H]1O)N1C=NC2=C1NC=NC2=O

Average Molecular Weight

428.1859

Monoisotopic Molecular Weight

428.013430334

Classification

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-oxopurine
Hypoxanthine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Monoalkyl phosphate
Pyrimidone
Pyrimidine
Alkyl phosphate
Phosphoric acid ester
Monosaccharide
Organic phosphoric acid derivative
N-substituted imidazole
Tetrahydrofuran
Vinylogous amide
Azole
Imidazole
Heteroaromatic compound
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Endogenous

Biological location:

Cell and elements:

Extracellular

Subcellular:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Inosine 5'-diphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004j-5921200000-cb3e90eac1de45dd3a4e	Spectrum
Predicted GC-MS	Inosine 5'-diphosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dj-6196320000-10d043c734c7c3ce7c2a	Spectrum
Predicted GC-MS	Inosine 5'-diphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0912300000-f3c8f35d649e8697a822	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-ca4a6257fe76c4c2b1b6	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-dc3cba7ebcc788b0e4f4	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-0901700000-160329f90c3b44108898	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-4900000000-0c688018e117d889609e	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-40b03ca399bfd471c5f4	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900100000-e46bcfbea9982a491f2f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-6648b1702dcbb1355769	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-341580e528f6c4446ef3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0003900000-17daa435aa0818f02bb7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0570-8900000000-d5a169484ed0b980f6c9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-a6ce726895863b936073	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

559208

ChEMBL ID

Not Available

KEGG Compound ID

C00104

Pubchem Compound ID

644173

Pubchem Substance ID

Not Available

ChEBI ID

17808

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB03335

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

33869

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

IDP

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Showing 1 to 5 of 5 entries

Pathways

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Inosine 5'-diphosphate (FDB023146)

Structure for FDB023146 (Inosine 5'-diphosphate)