NP-MRD: Showing NP-Card for (5s)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one (NP0291311)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-09 22:21:18 UTC

Updated at

2022-09-09 22:21:18 UTC

NP-MRD ID

NP0291311

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

Description

(5S)-5-(6-amino-9H-purin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. (5s)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one is found in Zingiber officinale. Based on a literature review very few articles have been published on (5S)-5-(6-amino-9H-purin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200212D          

 30 32  0  0  1  0            999 V2000
    4.2584    1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018   -0.9432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1162   -0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    0.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    3.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    4.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018   -1.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692   -2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143   -3.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -3.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372   -3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922   -4.4355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303   -3.4793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -2.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274   -2.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343   -2.2531    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  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  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 12 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 21 30  1  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
   -2.3526    5.6108    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486    4.6020   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    3.1644   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    2.2428   -1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    0.8003   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445    0.0046   -0.7171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9137    0.3507    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.4157    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    0.0745    2.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -1.6012    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -1.4091   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900   -0.4551   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    0.8978   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    1.8418   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    1.4318    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9541    2.3257    0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    0.1032    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431   -0.2911    0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6370   -1.6350    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089   -0.8368    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -1.3996   -0.8626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -2.1740   -1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -3.3934   -1.6874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000   -3.4105   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -4.3577    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854   -5.6898   -0.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -4.0820    1.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -2.8239    1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -1.8739    1.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670   -2.1285   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    5.2467    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    6.5585   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    5.8800    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    4.6478   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338    4.6459   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    3.2154    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    3.0855    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    2.5834   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    2.5125   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091    0.4795   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608    0.2768   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    0.2449   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    0.3513    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    1.4020    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -2.4747    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -2.0304    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -2.4435   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -1.1472   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    1.1787   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    2.8994   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470    2.0399    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778   -2.0272    1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5198   -1.6393    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7978   -2.2619    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657   -1.8714    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   -1.8950   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -6.3753   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774   -6.0134   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361   -2.5422    2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 12  1  0
 30 21  1  0
 30 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  6
  7 43  1  0
  7 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 22 56  1  0
 26 57  1  0
 26 58  1  0
 28 59  1  0
M  END


  Mrv1652309102200212D          

 30 32  0  0  1  0            999 V2000
    4.2584    1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018   -0.9432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1162   -0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    0.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    3.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    4.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018   -1.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692   -2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143   -3.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -3.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372   -3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922   -4.4355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303   -3.4793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -2.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274   -2.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343   -2.2531    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  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  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 12 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291311

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@@H](CC(=O)CCC1=CC=C(O)C(OC)=C1)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N5O3/c1-3-4-5-6-16(27-14-26-20-21(23)24-13-25-22(20)27)12-17(28)9-7-15-8-10-18(29)19(11-15)30-2/h8,10-11,13-14,16,29H,3-7,9,12H2,1-2H3,(H2,23,24,25)/t16-/m0/s1

> <INCHI_KEY>
LUSPFIWBBARJFS-INIZCTEOSA-N

> <FORMULA>
C22H29N5O3

> <MOLECULAR_WEIGHT>
411.506

> <EXACT_MASS>
411.227039814

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.309508967302556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-(6-amino-9H-purin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

> <JCHEM_LOGP>
3.827760215000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.324992712976908

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945876951828012

> <JCHEM_PKA_STRONGEST_BASIC>
4.123653797273909

> <JCHEM_POLAR_SURFACE_AREA>
116.14999999999999

> <JCHEM_REFRACTIVITY>
116.3439

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       7.949   3.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.283   2.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.283   1.319   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.616   0.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.616  -0.991   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.950  -1.761   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.284  -0.991   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.284   0.549   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.950   1.319   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.617   1.319   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.617   2.859   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.284   3.629   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.950   2.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.616   3.629   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.616   5.169   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.283   5.939   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.950   5.939   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.950   7.479   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.284   8.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.284   5.169   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      11.950  -3.301   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.196  -4.206   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      12.720  -5.670   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      11.180  -5.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.150  -6.815   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      10.625  -8.280   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       8.643  -6.495   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.167  -5.030   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       9.198  -3.886   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.704  -4.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   12                                                       
CONECT   21    6   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   24   21                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₉N₅O₃

Average Mass

411.5060 Da

Monoisotopic Mass

411.22704 Da

IUPAC Name

(5S)-5-(6-amino-9H-purin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

Traditional Name

(5S)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

CAS Registry Number

Not Available

SMILES

CCCCC[C@@H](CC(=O)CCC1=CC=C(O)C(OC)=C1)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C22H29N5O3/c1-3-4-5-6-16(27-14-26-20-21(23)24-13-25-22(20)27)12-17(28)9-7-15-8-10-18(29)19(11-15)30-2/h8,10-11,13-14,16,29H,3-7,9,12H2,1-2H3,(H2,23,24,25)/t16-/m0/s1

InChI Key

LUSPFIWBBARJFS-INIZCTEOSA-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
Zingiber officinale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. 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-aminopurines

Alternative Parents

Substituents

6-aminopurine
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Aminopyrimidine
Phenol
Monocyclic benzene moiety
N-substituted imidazole
Imidolactam
Benzenoid
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Ketone
Azacycle
Ether
Amine
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.83	ChemAxon
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	4.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.15 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	116.34 m³·mol⁻¹	ChemAxon
Polarizability	45.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163035845

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5s)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one (NP0291311)

MOL for NP0291311 ((5s)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one)

3D MOL for NP0291311 ((5s)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one)

3D SDF for NP0291311 ((5s)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one)

3D-SDF for NP0291311 ((5s)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one)

PDB for NP0291311 ((5s)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one)

3D PDB for NP0291311 ((5s)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one)

SMILES for NP0291311 ((5s)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one)

INCHI for NP0291311 ((5s)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one)

Structure for NP0291311 ((5s)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one)

3D Structure for NP0291311 ((5s)-5-(6-aminopurin-9-yl)-1-(4-hydroxy-3-methoxyphenyl)decan-3-one)