Showing Compound adenylo-succinate (FDB030653)

Record Information

Version

1.0

Creation date

2015-05-07 19:42:58 UTC

Update date

2019-11-26 03:21:51 UTC

Primary ID

FDB030653

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

adenylo-succinate

Description

2-[(9-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioate belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Based on a literature review very few articles have been published on 2-[(9-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioate.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.99 g/L	ALOGPS
logP	-0.52	ALOGPS
logP	-5.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	4.58	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	258 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.61 m³·mol⁻¹	ChemAxon
Polarizability	38.33 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

C14H14N5O11P

IUPAC name

2-[(9-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioate

InChI Identifier

InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4

InChI Key

OFBHPPMPBOJXRT-UHFFFAOYSA-J

Isomeric SMILES

OC1C(COP([O-])([O-])=O)OC(C1O)N1C=NC2=C1N=CN=C2NC(CC([O-])=O)C([O-])=O

Average Molecular Weight

459.266

Monoisotopic Molecular Weight

459.044937608

Classification

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Aspartic acid or derivatives
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Alpha-amino acid or derivatives
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Dicarboxylic acid or derivatives
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Pyrimidine
Alkyl phosphate
Tetrahydrofuran
Azole
Heteroaromatic compound
Imidazole
Secondary alcohol
Amino acid or derivatives
Amino acid
1,2-diol
Organoheterocyclic compound
Azacycle
Oxacycle
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a base derivative (ADENYLOSUCC )
a purine-related compound (ADENYLOSUCC )

Ontology

No ontology term

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

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

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

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

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 adenylo-succinate (FDB030653)

Structure for FDB030653 (adenylo-succinate)