NP-MRD: Showing NP-Card for isopentenyladenosine (NP0142645)

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Record Information

Version

2.0

Created at

2022-09-01 21:14:00 UTC

Updated at

2022-09-01 21:14:00 UTC

NP-MRD ID

NP0142645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isopentenyladenosine

Description

isopentenyladenosine is found in Arabidopsis thaliana. isopentenyladenosine was first documented in 2010 (PMID: 20494583).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.7825    1.8705   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587    0.4764   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8222   -0.0023    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -0.2460   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466   -1.6150   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -1.7132   -0.9870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -0.9377   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -0.0826    0.7786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.6289    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    0.5516    1.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.2941    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -1.0329   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -1.7879   -0.9041 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472   -1.5187   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -0.6133    0.4244 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309   -0.0334    1.1067 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0753    1.1292    0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    1.1743    0.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8700    2.0418   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.0496   -0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915   -0.2893    0.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1285   -0.5384    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121   -0.9522    1.0900 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6328   -0.8866    2.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    2.4824    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7931    1.8361   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098    2.2712   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095    0.8427    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592   -0.5869    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7369   -0.6270    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    0.1978   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -2.3067   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -1.9443    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -2.3577   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822    1.3010    2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -1.9907   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    0.2099    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    1.4713    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    1.6583   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    3.0682   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    1.7710   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235   -0.5785   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -1.1114   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -1.9952    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363   -0.9900    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  7  1  0
 23 16  1  0
 15 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 14 36  1  0
 16 37  1  1
 18 38  1  1
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  6
 22 43  1  0
 23 44  1  6
 24 45  1  0
M  END


  Mrv1652309272007282D          

 24 26  0  0  0  0            999 V2000
 9995.9653 9999.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2509 9998.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2509 9997.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9653 9997.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6798 9997.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6798 9998.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4643 9997.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9493 9998.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4644 9998.8503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7193 9996.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.2343 9996.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.7193 9995.3959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5039 9995.6509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5039 9996.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1712 9995.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9249 9995.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9653 9999.8330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.249910000.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5342 9999.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.819010000.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1036 9999.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.819010001.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4093 9996.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4642 9994.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  8  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 17  1  0  0  0  0
 10  7  1  6  0  0  0
 11 23  1  1  0  0  0
 12 24  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
USVMJSALORZVDV-SDBHATRESA-N

> <FORMULA>
C15H21N5O4

> <MOLECULAR_WEIGHT>
335.3583

> <EXACT_MASS>
335.159354185

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.10343531261077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.4280137006666672

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.890339772698503

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453969704320741

> <JCHEM_PKA_STRONGEST_BASIC>
3.701567847747143

> <JCHEM_POLAR_SURFACE_AREA>
125.55000000000001

> <JCHEM_REFRACTIVITY>
87.8072

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopentenyladenosine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8659.1358664.815   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8657.8028664.045   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8657.8028662.505   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8659.1358661.735   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8660.4698662.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8660.4698664.045   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    8661.9338662.029   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    8662.8398663.275   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8661.9348664.521   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0    8662.4098660.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8661.5048659.318   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8662.4098658.072   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.8748658.548   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8663.8748660.088   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8665.1208657.643   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8666.5268658.270   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0    8659.1358666.355   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8657.8008667.122   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8656.4648666.355   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8655.1298667.122   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8653.7938666.355   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8655.1298668.667   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8659.9648659.318   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8661.9338656.608   0.000  0.00  0.00           O+0
CONECT    1    6    2   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    6    4    7                                                  
CONECT    6    5    1    9                                                  
CONECT    7    8    5   10                                                  
CONECT    8    9    7                                                       
CONECT    9    8    6                                                       
CONECT   10   11   14    7                                                  
CONECT   11   12   10   23                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   18    1                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
2-IPA	ChEBI
2IPA	ChEBI
6-(3-Methyl-2-butenylamino)purine riboside	ChEBI
6-(gamma,gamma-Dimethylallylamino)purine riboside	ChEBI
i6a	ChEBI
Isopentenyladenosine	ChEBI
Isopentenyladenosine riboside	ChEBI
N-(3-Methylbut-2-enyl)adenosine	ChEBI
N(6)-(2-Isopentenyl)adenosine	ChEBI
N(6)-(3-Methyl-2-butenyl)adenosine	ChEBI
Riboprina	ChEBI
Riboprine	ChEBI
Riboprinum	ChEBI
6-(g,g-Dimethylallylamino)purine riboside	Generator
6-(Γ,γ-dimethylallylamino)purine riboside	Generator
N(6)-(delta(2)-Isopentenyl)adenosine	MeSH
N-(3-Methyl-2-buten-1-yl)adenosine	PhytoBank
2iPR	PhytoBank
6-(2-Isopentenyl)adenosine	PhytoBank
6-(3-Methyl-2-butenylamino)-9-beta-D-ribofuranosylpurine	PhytoBank
6-(3-Methyl-2-butenylamino)-9-β-D-ribofuranosylpurine	PhytoBank
6-(3-Methyl-2-butenylamino)-9-beta-ribofuranosylpurine	PhytoBank
6-(3-Methyl-2-butenylamino)-9-β-ribofuranosylpurine	PhytoBank
6-(3-Methyl-2-butenylamino)-beta,D-ribofuranosylpurine	PhytoBank
6-(3-Methyl-2-butenylamino)-β,D-ribofuranosylpurine	PhytoBank
IPA	PhytoBank
Isopentenyladenine riboside	PhytoBank
N-(3-Methyl-2-butenyl)adenosine	PhytoBank
N-Isopentenyladenosine	PhytoBank
N6-(2-Isopentenyl)adenosine	PhytoBank
N6-(3-Methyl-2-butenyl)adenosine	PhytoBank
N6-(Dimethylallyl)adenosine	PhytoBank
N6-(delta2-Isopentenyl)adenine riboside	PhytoBank
N6-(Δ2-Isopentenyl)adenine riboside	PhytoBank
N6-(delta2-Isopentenyl)adenosine	PhytoBank
N6-(Δ2-Isopentenyl)adenosine	PhytoBank
N6-(gamma,gamma-Dimethylallyl)adenosine	PhytoBank
N6-(γ,γ-Dimethylallyl)adenosine	PhytoBank
N6-Isopentenyladenosine	PhytoBank
Isopentenyl adenosine	PhytoBank

Chemical Formula

C₁₅H₂₁N₅O₄

Average Mass

335.3583 Da

Monoisotopic Mass

335.15935 Da

IUPAC Name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol

Traditional Name

isopentenyladenosine

CAS Registry Number

Not Available

SMILES

CC(C)=CCNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1

InChI Key

USVMJSALORZVDV-SDBHATRESA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Arabidopsis thaliana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monosaccharide
N-substituted imidazole
Pyrimidine
Imidolactam
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Secondary amine
Oxacycle
Amine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

nucleoside analogue (CHEBI:62881 )
N-ribosyl-N(6)-isopentenyladenine (CHEBI:62881 )

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	0.25	ALOGPS
logP	-0.43	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.81 m³·mol⁻¹	ChemAxon
Polarizability	34.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB11933

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB030945

KNApSAcK ID

C00007324

Chemspider ID

Not Available

KEGG Compound ID

C16427

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24405

PDB ID

Not Available

ChEBI ID

62881

Good Scents ID

Not Available

References

General References

Ottria R, Casati S, Manzocchi A, Baldoli E, Mariotti M, Maier JA, Ciuffreda P: Synthesis and evaluation of in vitro anticancer activity of some novel isopentenyladenosine derivatives. Bioorg Med Chem. 2010 Jun 15;18(12):4249-54. doi: 10.1016/j.bmc.2010.04.093. Epub 2010 May 20. [PubMed:20494583 ]
LOTUS database [Link]

Showing NP-Card for isopentenyladenosine (NP0142645)

MOL for NP0142645 (isopentenyladenosine)

3D MOL for NP0142645 (isopentenyladenosine)

3D SDF for NP0142645 (isopentenyladenosine)

3D-SDF for NP0142645 (isopentenyladenosine)

PDB for NP0142645 (isopentenyladenosine)

3D PDB for NP0142645 (isopentenyladenosine)

SMILES for NP0142645 (isopentenyladenosine)

INCHI for NP0142645 (isopentenyladenosine)

Structure for NP0142645 (isopentenyladenosine)

3D Structure for NP0142645 (isopentenyladenosine)