ChemFOnt: Showing chemical card for N6-(delta2-isopentenyl)-adenosine 5'-triphosphate (CFc000283950)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:41 UTC

Chemfont ID

CFc000283950

Molecule Identification

Common Name

N6-(delta2-isopentenyl)-adenosine 5'-triphosphate

Definition

N6-(delta2-isopentenyl)-adenosine 5'-triphosphate is also known as iptp. N6-(delta2-isopentenyl)-adenosine 5'-triphosphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). N6-(delta2-isopentenyl)-adenosine 5'-triphosphate can be found in a number of food items such as pecan nut, american cranberry, pot marjoram, and european plum, which makes n6-(delta2-isopentenyl)-adenosine 5'-triphosphate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
IPTP	MetaCyc
Isopentenyladenosine riboside-5'-triphosphate	MetaCyc
IPRTP	MetaCyc
Isopentenyladenosine-5'-triphosphate	MetaCyc
N6-(Δ2-isopentenyl)-adenosine 5'-triphosphoric acid	Generator

Chemical Formula

C₁₅H₂₁N₅O₁₃P₃

Average Molecular Weight

572.278

Monoisotopic Molecular Weight

572.03651749

IUPAC Name

(2R,3S,4R,5R)-2-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol

Traditional Name

(2R,3S,4R,5R)-2-({[hydroxy(phosphonatooxy)phosphoryl phosphonato]oxy}methyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]purin-9-yl}oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

[H][C@]1(COP([O-])(=O)OP(O)(=O)OP([O-])([O-])=O)O[C@@]([H])(N2C=NC3=C(NCC=C(C)C)N=CN=C23)[C@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-3/t9-,11-,12-,15-/m1/s1

InChI Key

OPLVZTYVQUWKHB-SDBHATRESA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate 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 triphosphates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.57 g/L	ALOGPS
logP	0.45	ALOGPS
logP	-4.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	4.86	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	273.63 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	117.06 m³·mol⁻¹	ChemAxon
Polarizability	48.19 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

External Links

HMDB ID

HMDB0304434

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031050

KNApSAcK ID

Not Available

Chemspider ID

78315975

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25203647

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N6-(delta2-isopentenyl)-adenosine 5'-triphosphate (CFc000283950)

MOL for CFc000283950 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

3D MOL for CFc000283950 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

3D SDF for CFc000283950 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

3D-SDF for CFc000283950 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

PDB for CFc000283950 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

3D PDB for CFc000283950 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

SMILES for CFc000283950 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

INCHI for CFc000283950 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

Structure for CFc000283950 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)

3D Structure for CFc000283950 (N6-(delta2-isopentenyl)-adenosine 5'-triphosphate)