Np mrd loader

Record Information
Version2.0
Created at2024-09-12 00:47:22 UTC
Updated at2024-09-12 00:47:22 UTC
NP-MRD IDNP0339997
Secondary Accession NumbersNone
Natural Product Identification
Common NameN6-(Δ2-isopentenyl)-adenosine 5'-diphosphate
DescriptionNot Available
Structure
Thumb
Synonyms
ValueSource
Isopentenyl-ADP(3-)ChEBI
Isopentenyladenosine riboside-5'-diphosphate(3-)ChEBI
Isopentenyladenosine-5'-diphosphate(3-)ChEBI
N(6)-(Dimethylallyl)adenosine 5'-diphosphateChEBI
N(6)-Isopentenyladenosine 5'-diphosphate(3-)ChEBI
Isopentenyladenosine riboside-5'-diphosphoric acid(3-)Generator
Isopentenyladenosine-5'-diphosphoric acid(3-)Generator
N(6)-(Dimethylallyl)adenosine 5'-diphosphoric acidGenerator
N(6)-Isopentenyladenosine 5'-diphosphoric acid(3-)Generator
N6-(Δ2-isopentenyl)-adenosine 5'-diphosphoric acidGenerator
N(6)-(Dimethylallyl)adenosine 5'-diphosphoric acid(3-)Generator
Chemical FormulaC15H20N5O10P2
Average Mass492.2990 Da
Monoisotopic Mass492.07019 Da
IUPAC Name({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl]methyl phosphonato}oxy)phosphonate
Traditional Name{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbut-2-en-1-yl)amino]purin-9-yl}oxolan-2-yl]methyl phosphonato}oxyphosphonate
CAS Registry NumberNot Available
SMILES
[H][C@]1(COP([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/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/p-3/t9-,11-,12-,15-/m1/s1
InChI KeyVXMXKDAHJURHEN-SDBHATRESA-K
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine ribonucleoside diphosphates
Alternative Parents
Substituents
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-alkylaminopurine
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Secondary aliphatic/aromatic amine
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Imidolactam
  • Phosphoric acid ester
  • Alkyl phosphate
  • Pyrimidine
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Tetrahydrofuran
  • 1,2-diol
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organic nitrogen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.18ALOGPS
logP-3.3ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)4.85ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area227.1 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity106.19 m³·mol⁻¹ChemAxon
Polarizability43.73 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031048
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD-4203
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25202829
PDB IDNot Available
ChEBI ID73533
Good Scents IDNot Available
References
General ReferencesNot Available