NP-MRD: Showing NP-Card for 2-(6-aminopurin-9-yl)-4-{[3-(3h-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate (NP0247423)

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Record Information

Version

2.0

Created at

2022-09-07 09:16:29 UTC

Updated at

2022-09-07 09:16:29 UTC

NP-MRD ID

NP0247423

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(6-aminopurin-9-yl)-4-{[3-(3h-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate

Description

2-(6-Amino-9H-purin-9-yl)-4-{[3-(1H-imidazol-5-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group. 2-(6-Amino-9H-purin-9-yl)-4-{[3-(1H-imidazol-5-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509532D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004241509532D          

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    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    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  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  2  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  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  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 33 42  1  0  0  0  0
 36 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247423

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=CC1=CC=C(O)C=C1)C(=O)OC1C(OC(=O)C=CC2=CNC=N2)C(CSC)OC1N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)

> <INCHI_KEY>
YKXZBOLWPFOSEE-UHFFFAOYSA-N

> <FORMULA>
C27H27N7O7S

> <MOLECULAR_WEIGHT>
593.62

> <EXACT_MASS>
593.169267411

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
59.554328886582084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-amino-9H-purin-9-yl)-4-{[3-(1H-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.865084181666666

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.596381260085202

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.194773819801716

> <JCHEM_PKA_STRONGEST_BASIC>
6.127561939399554

> <JCHEM_POLAR_SURFACE_AREA>
189.59000000000003

> <JCHEM_REFRACTIVITY>
154.3718

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(6-aminopurin-9-yl)-4-{[3-(1H-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.715  -5.259   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.175  -5.259   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.405  -6.593   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.175  -7.927   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.405  -9.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.175 -10.594   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.405 -11.928   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.865 -11.928   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.095 -13.261   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.095 -10.594   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.865  -9.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.865  -6.593   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.095  -7.927   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.095  -5.259   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.650  -6.505   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.126  -7.970   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.095  -9.114   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.571 -10.579   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.411  -8.794   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.442  -9.938   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.948  -9.618   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.092 -10.649   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -5.426  -9.879   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -5.106  -8.372   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -3.574  -8.211   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.061  -6.934   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0      -2.468  -6.308   0.000  0.00  0.00           S+0
HETATM   30  C   UNK     0      -3.714  -7.213   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.185  -4.489   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       4.924   1.777   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   16   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   27   32                                                       
CONECT   32   31   15   33                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   33   36                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
2-(6-Amino-9H-purin-9-yl)-4-{[3-(1H-imidazol-5-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoic acid	Generator
2-(6-Amino-9H-purin-9-yl)-4-{[3-(1H-imidazol-5-yl)prop-2-enoyl]oxy}-5-[(methylsulphanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate	Generator
2-(6-Amino-9H-purin-9-yl)-4-{[3-(1H-imidazol-5-yl)prop-2-enoyl]oxy}-5-[(methylsulphanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoic acid	Generator

Chemical Formula

C₂₇H₂₇N₇O₇S

Average Mass

593.6200 Da

Monoisotopic Mass

593.16927 Da

IUPAC Name

2-(6-amino-9H-purin-9-yl)-4-{[3-(1H-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate

Traditional Name

2-(6-aminopurin-9-yl)-4-{[3-(1H-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=CC1=CC=C(O)C=C1)C(=O)OC1C(OC(=O)C=CC2=CNC=N2)C(CSC)OC1N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C27H27N7O7S/c1-38-18(9-15-3-6-17(35)7-4-15)27(37)41-23-22(40-20(36)8-5-16-10-29-12-30-16)19(11-42-2)39-26(23)34-14-33-21-24(28)31-13-32-25(21)34/h3-10,12-14,19,22-23,26,35H,11H2,1-2H3,(H,29,30)(H2,28,31,32)

InChI Key

YKXZBOLWPFOSEE-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, 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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

5'-deoxy-5'-thionucleosides

Direct Parent

5'-deoxy-5'-thionucleosides

Alternative Parents

Substituents

5'-deoxy-5'-thionucleoside
Coumaric acid ester
Cinnamic acid ester
Enol-phenylpyruvate
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
N-glycosyl compound
Glycosyl compound
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
N-substituted imidazole
Imidolactam
Benzenoid
Pyrimidine
Azole
Enoate ester
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid ester
Dialkylthioether
Sulfenyl compound
Thioether
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Primary amine
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
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	2.67	ALOGPS
logP	2.87	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	6.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	189.59 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	154.37 m³·mol⁻¹	ChemAxon
Polarizability	59.55 Å³	ChemAxon
Number of Rings	5	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(6-aminopurin-9-yl)-4-{[3-(3h-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate (NP0247423)

MOL for NP0247423 (2-(6-aminopurin-9-yl)-4-{[3-(3h-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate)

3D MOL for NP0247423 (2-(6-aminopurin-9-yl)-4-{[3-(3h-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate)

3D SDF for NP0247423 (2-(6-aminopurin-9-yl)-4-{[3-(3h-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate)

3D-SDF for NP0247423 (2-(6-aminopurin-9-yl)-4-{[3-(3h-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate)

PDB for NP0247423 (2-(6-aminopurin-9-yl)-4-{[3-(3h-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate)

3D PDB for NP0247423 (2-(6-aminopurin-9-yl)-4-{[3-(3h-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate)

SMILES for NP0247423 (2-(6-aminopurin-9-yl)-4-{[3-(3h-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate)

INCHI for NP0247423 (2-(6-aminopurin-9-yl)-4-{[3-(3h-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate)

Structure for NP0247423 (2-(6-aminopurin-9-yl)-4-{[3-(3h-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate)

3D Structure for NP0247423 (2-(6-aminopurin-9-yl)-4-{[3-(3h-imidazol-4-yl)prop-2-enoyl]oxy}-5-[(methylsulfanyl)methyl]oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoate)