NP-MRD: Showing NP-Card for 6-isopentenyladenine (NP0006270)

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Record Information

Version

1.0

Created at

2020-12-09 03:18:27 UTC

Updated at

2021-07-15 16:54:19 UTC

NP-MRD ID

NP0006270

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-isopentenyladenine

Provided By

NPAtlas

Description

N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine, also known as N6-(delta2-isopentenyl)-adenine or isopentenyl adenine, belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine exists in all living organisms, ranging from bacteria to humans. N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 6-isopentenyladenine is found in Apis cerana, Arabidopsis thaliana, Bridelia balansae, Chara globularis, Corynebacterium, Datura innoxia , Pseudomonas amygdali and Corynebacterium fascians. It was first documented in 1980 (PMID: 16592766). Based on a literature review very few articles have been published on N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine (PMID: 31557052).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118263D          

 28 29  0  0  0  0            999 V2000
    3.0758   -0.6007    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573   -0.1144   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    0.5498   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -0.2877   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509   -0.9411   -0.3442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3698   -0.0331   -0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579   -0.4032    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -1.6263    0.5566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -1.9579    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614   -1.0764    0.9031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    0.1566    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7462    1.2282    0.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021    2.1965   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370    1.7859   -0.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    0.5175   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   -0.4289    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    0.0296    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -1.6748    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   -0.1151   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649    0.9033   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471    1.4867   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    0.0572   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -1.8760   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -1.2289    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    0.9248   -0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -2.9699    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144    3.2061   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    2.2921   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  9 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END


  Mrv1652306242118263D          

 28 29  0  0  0  0            999 V2000
    3.0758   -0.6007    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573   -0.1144   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    0.5498   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -0.2877   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509   -0.9411   -0.3442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3698   -0.0331   -0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579   -0.4032    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -1.6263    0.5566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -1.9579    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614   -1.0764    0.9031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    0.1566    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7462    1.2282    0.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021    2.1965   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370    1.7859   -0.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    0.5175   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   -0.4289    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    0.0296    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -1.6748    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   -0.1151   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649    0.9033   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471    1.4867   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    0.0572   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -1.8760   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -1.2289    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    0.9248   -0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -2.9699    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144    3.2061   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    2.2921   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  9 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C1=NC([H])=NC2=C1N([H])C([H])=N2)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
HYVABZIGRDEKCD-UHFFFAOYSA-N

> <FORMULA>
C10H13N5

> <MOLECULAR_WEIGHT>
203.2437

> <EXACT_MASS>
203.117095441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.04779918643837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-methylbut-2-en-1-yl)-7H-purin-6-amine

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.0894799403333333

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.212551933971227

> <JCHEM_PKA_STRONGEST_BASIC>
3.4263135638150066

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
62.831099999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-methylbut-2-en-1-yl)-7H-purin-6-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.076  -0.601   1.252  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.057  -0.114  -0.173  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.242   0.550  -0.776  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.971  -0.288  -0.878  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.751  -0.941  -0.344  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.370  -0.033  -0.399  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.658  -0.403   0.049  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.926  -1.626   0.557  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.150  -1.958   0.975  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.161  -1.076   0.903  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.952   0.157   0.406  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.746   1.228   0.213  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.002   2.196  -0.319  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.737   1.786  -0.479  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.697   0.518  -0.030  0.00  0.00           C+0
HETATM   16  H   UNK     0       4.101  -0.429   1.689  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.359   0.030   1.812  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.805  -1.675   1.310  0.00  0.00           H+0
HETATM   19  H   UNK     0       4.657  -0.115  -1.535  0.00  0.00           H+0
HETATM   20  H   UNK     0       4.965   0.903  -0.021  0.00  0.00           H+0
HETATM   21  H   UNK     0       3.847   1.487  -1.267  0.00  0.00           H+0
HETATM   22  H   UNK     0       1.944   0.057  -1.903  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.506  -1.876  -0.895  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.889  -1.229   0.724  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.233   0.925  -0.779  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.321  -2.970   1.382  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.314   3.206  -0.607  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.902   2.292  -0.866  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   19   20   21                                             
CONECT    4    2    5   22                                                  
CONECT    5    4    6   23   24                                             
CONECT    6    5    7   25                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14    7   11                                                  
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    5                                                            
CONECT   24    5                                                            
CONECT   25    6                                                            
CONECT   26    9                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3-Methyl-but-2-enyl)-(7(9)H-purin-6-yl)-amine	ChEBI
6-(3-Methyl-2-buten-1-ylamino)purine	ChEBI
6-(gamma,gamma-Dimethylallylamino)purine	ChEBI
iP	ChEBI
Isopentenyl adenine	ChEBI
Isopentenyladenine	ChEBI
N6-(3-Methylbut-2-enyl)adenine	ChEBI
N6-(delta2-Isopentenyl)-adenine	ChEBI
N6-(delta2-Isopentenyl)adenine	ChEBI
N(6)-(Delta2-Isopentenyl)adenine	ChEBI
N6-Dimethylallyladenine	ChEBI
N6-Isopentenyladenine	ChEBI
N6-Prenyladenine	Kegg
6-(g,g-Dimethylallylamino)purine	Generator
6-(Γ,γ-dimethylallylamino)purine	Generator
N6-(Δ2-isopentenyl)-adenine	Generator
N6-(Δ2-isopentenyl)adenine	Generator
N(6)-(Δ2-isopentenyl)adenine	Generator
I6ade	HMDB
IPADE	HMDB
Dimethylallyladenine	HMDB
N(6)-(delta(2)-Isopentenyl)adenine	HMDB
6-(3-Methyl-2-butenylamino)purine	HMDB

Chemical Formula

C₁₀H₁₃N₅

Average Mass

203.2437 Da

Monoisotopic Mass

203.11710 Da

IUPAC Name

N-(3-methylbut-2-en-1-yl)-7H-purin-6-amine

Traditional Name

N-(3-methylbut-2-en-1-yl)-7H-purin-6-amine

CAS Registry Number

Not Available

SMILES

CC(C)=CCNC1=NC=NC2=C1NC=N2

InChI Identifier

InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)

InChI Key

HYVABZIGRDEKCD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Apis cerana	LOTUS Database	35616633
Arabidopsis thaliana	LOTUS Database	35616633
Beta vulgaris	KNApSAcK Database	22123792
Bridelia balansae	LOTUS Database	35616633
Castanea	FooDB	KNAPSACK
Castanea henryi	KNApSAcK Database	22123792
Castanea spp.	KNApSAcK Database	22123792
Chara globularis	-	KNApSAcK
Cichorium intybus	KNApSAcK Database	22123792
Corynebacterium	NPAtlas	16592766
Datura innoxia	KNApSAcK Database	22123792
Datura inoxia	Plant	KNApSAcK
Daucus carota	KNApSAcK Database	22123792
Daucus carota ssp. sativus	FooDB	KNAPSACK
Dryopteris crassirhizoma	KNApSAcK Database	22123792
Equisetum arvense	KNApSAcK Database	22123792
Gossypium hirsutum	KNApSAcK Database	22123792
Humulus lupulus	KNApSAcK Database	22123792
Mangifera indica	KNApSAcK Database	22123792
Mercurialis ambigua	KNApSAcK Database	22123792
Mercurialis annua	KNApSAcK Database	22123792
Nicotiana tabacum	KNApSAcK Database	22123792
Oryza sativa	KNApSAcK Database	22123792
Phaseolus mungo	KNApSAcK Database	22123792
Pimpinella anisum	KNApSAcK Database	22123792
Pisum sativum	KNApSAcK Database	22123792
Pseudomonas amygdali	LOTUS Database	35616633
Pseudotsuga menziesii	KNApSAcK Database	22123792
Rhodococcus fascians	Bacteria	KNApSAcK
Solanum lycopersicum	KNApSAcK Database	22123792
Solanum lycopersicum var. lycopersicum	FooDB	KNAPSACK
Solanum tuberosum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Triticum aestivum	KNApSAcK Database	22123792
Vigna mungo	FooDB	KNAPSACK
Vitis vinifera L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Species Where Detected

Species Name	Source	Reference
Bradyrhizobium japonicum	KNApSAcK Database	22123792
Corynebacterium fascians	KNApSAcK Database	22123792
Ecklonia maxima	KNApSAcK Database	22123792
Saccharomyces cerevisiae	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-alkylaminopurines

Alternative Parents

Substituents

6-alkylaminopurine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Pyrimidine
Imidolactam
Azole
Imidazole
Heteroaromatic compound
Secondary amine
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

6-isopentenylaminopurine (CHEBI:17660 )
Cytokinins (C04083 )
a small molecule (CPD-4209 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.21	ALOGPS
logP	1.09	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.21	ChemAxon
pKa (Strongest Basic)	3.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.49 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.83 m³·mol⁻¹	ChemAxon
Polarizability	22.05 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005083

HMDB ID

HMDB0245646

DrugBank ID

DB08768

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92180

PDB ID

Not Available

ChEBI ID

17660

Good Scents ID

Not Available

References

General References

Murai N, Skoog F, Doyle ME, Hanson RS: Relationships between cytokinin production, presence of plasmids, and fasciation caused by strains of Corynebacterium fascians. Proc Natl Acad Sci U S A. 1980 Jan;77(1):619-23. doi: 10.1073/pnas.77.1.619. [PubMed:16592766 ]
Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing NP-Card for 6-isopentenyladenine (NP0006270)

MOL for NP0006270 (6-isopentenyladenine)

3D MOL for NP0006270 (6-isopentenyladenine)

3D SDF for NP0006270 (6-isopentenyladenine)

3D-SDF for NP0006270 (6-isopentenyladenine)

PDB for NP0006270 (6-isopentenyladenine)

3D PDB for NP0006270 (6-isopentenyladenine)

SMILES for NP0006270 (6-isopentenyladenine)

INCHI for NP0006270 (6-isopentenyladenine)

Structure for NP0006270 (6-isopentenyladenine)

3D Structure for NP0006270 (6-isopentenyladenine)