NP-MRD: Showing NP-Card for Pyrisulfoxin B (NP0001776)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-10-21 16:37:10 UTC

Updated at

2021-07-15 16:45:14 UTC

NP-MRD ID

NP0001776

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyrisulfoxin B

Provided By

NPAtlas

Description

Pyrisulfoxin B is found in Streptomyces californicus. Based on a literature review very few articles have been published on 5-methanesulfinyl-4-methoxy-[2,2'-bipyridine]-6-carbonitrile.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117443D          

 30 31  0  0  0  0            999 V2000
    2.0227   -2.8435    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -1.5687    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.5978   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -0.8076    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945    0.1558   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -0.0038   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803   -1.1640    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691   -1.2959    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -0.2482    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    0.9051   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    1.0005   -0.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.3469   -0.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    1.6239   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    2.9100   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    3.9385   -1.8167 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.6229   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    1.0196   -0.9156 S   0  0  2  0  0  4  0  0  0  0  0  0
    4.2999    1.7342    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.7625   -2.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -2.7148    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -3.3810    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -3.4404    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046   -1.7728    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -2.0015    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -2.2032    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -0.3200    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    1.7219   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    1.8150    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    2.7135    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    1.0928    0.7801 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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  2  0  0  0  0
 16  3  1  0  0  0  0
 11  6  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  4 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END

     RDKit          3D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.0227   -2.8435    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -1.5687    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.5978   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -0.8076    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945    0.1558   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -0.0038   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803   -1.1640    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691   -1.2959    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -0.2482    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    0.9051   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    1.0005   -0.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.3469   -0.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    1.6239   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    2.9100   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    3.9385   -1.8167 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.6229   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    1.0196   -0.9156 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.2999    1.7342    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.7625   -2.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -2.7148    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -3.3810    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -3.4404    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046   -1.7728    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -2.0015    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -2.2032    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -0.3200    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    1.7219   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    1.8150    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    2.7135    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    1.0928    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 13 16  2  0
 16 17  1  0
 17 18  1  1
 17 19  2  0
 16  3  1  0
 11  6  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 18 28  1  0
 18 29  1  0
 18 30  1  0
M  END


  Mrv1652306242117443D          

 30 31  0  0  0  0            999 V2000
    2.0227   -2.8435    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -1.5687    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.5978   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -0.8076    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945    0.1558   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -0.0038   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803   -1.1640    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691   -1.2959    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -0.2482    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    0.9051   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    1.0005   -0.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.3469   -0.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    1.6239   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    2.9100   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    3.9385   -1.8167 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.6229   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    1.0196   -0.9156 S   0  0  2  0  0  4  0  0  0  0  0  0
    4.2999    1.7342    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.7625   -2.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -2.7148    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -3.3810    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -3.4404    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046   -1.7728    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -2.0015    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -2.2032    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -0.3200    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    1.7219   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    1.8150    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    2.7135    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    1.0928    0.7801 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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  2  0  0  0  0
 16  3  1  0  0  0  0
 11  6  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  4 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=NC(=C([H])C([H])=C1[H])C1=NC(C#N)=C(C(OC([H])([H])[H])=C1[H])[S@@](=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3O2S/c1-18-12-7-10(9-5-3-4-6-15-9)16-11(8-14)13(12)19(2)17/h3-7H,1-2H3/t19-/m0/s1

> <INCHI_KEY>
CEEFKOCHZZDNPV-UHFFFAOYSA-N

> <FORMULA>
C13H11N3O2S

> <MOLECULAR_WEIGHT>
273.31

> <EXACT_MASS>
273.05719778

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.860992281718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(S)-methanesulfinyl]-4-methoxy-[2,2'-bipyridine]-6-carbonitrile

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
0.7745168620000003

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.05860209816578

> <JCHEM_PKA_STRONGEST_BASIC>
2.8060888201957463

> <JCHEM_POLAR_SURFACE_AREA>
75.87

> <JCHEM_REFRACTIVITY>
72.31080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(S)-methanesulfinyl]-4-methoxy-[2,2'-bipyridine]-6-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.0227   -2.8435    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -1.5687    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.5978   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -0.8076    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945    0.1558   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -0.0038   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803   -1.1640    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691   -1.2959    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -0.2482    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    0.9051   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    1.0005   -0.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.3469   -0.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    1.6239   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    2.9100   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    3.9385   -1.8167 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.6229   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    1.0196   -0.9156 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.2999    1.7342    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.7625   -2.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -2.7148    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -3.3810    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -3.4404    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046   -1.7728    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -2.0015    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -2.2032    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -0.3200    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    1.7219   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    1.8150    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    2.7135    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    1.0928    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 13 16  2  0
 16 17  1  0
 17 18  1  1
 17 19  2  0
 16  3  1  0
 11  6  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 18 28  1  0
 18 29  1  0
 18 30  1  0
M  END

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       2.023  -2.844   0.623  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.315  -1.569   0.132  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.400  -0.598  -0.142  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.050  -0.808   0.052  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.895   0.156  -0.217  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.331  -0.004  -0.033  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.880  -1.164   0.438  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.269  -1.296   0.608  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.102  -0.248   0.298  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.508   0.905  -0.175  0.00  0.00           C+0
HETATM   11  N   UNK     0      -3.185   1.000  -0.325  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.419   1.347  -0.693  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.863   1.624  -0.907  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.310   2.910  -1.415  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.646   3.938  -1.817  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.799   0.623  -0.623  0.00  0.00           C+0
HETATM   17  S   UNK     0       3.492   1.020  -0.916  0.00  0.00           S+0
HETATM   18  C   UNK     0       4.300   1.734   0.492  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.718   1.763  -2.200  0.00  0.00           O+0
HETATM   20  H   UNK     0       1.614  -2.715   1.655  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.261  -3.381   0.023  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.950  -3.440   0.706  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.305  -1.773   0.435  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.240  -2.002   0.688  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.715  -2.203   0.978  0.00  0.00           H+0
HETATM   26  H   UNK     0      -6.191  -0.320   0.419  0.00  0.00           H+0
HETATM   27  H   UNK     0      -5.191   1.722  -0.414  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.608   1.815   1.352  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.732   2.713   0.198  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.150   1.093   0.780  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10    6                                                       
CONECT   12    5   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17    3                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   28   29   30                                             
CONECT   19   17                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    4                                                            
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   18                                                            
CONECT   29   18                                                            
CONECT   30   18                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

RDKit          3D

30 31  0  0  0  0  0  0  0  0999 V2000
    2.0227   -2.8435    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -1.5687    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.5978   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -0.8076    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945    0.1558   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -0.0038   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803   -1.1640    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691   -1.2959    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -0.2482    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    0.9051   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    1.0005   -0.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.3469   -0.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    1.6239   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    2.9100   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    3.9385   -1.8167 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    0.6229   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    1.0196   -0.9156 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.2999    1.7342    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.7625   -2.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -2.7148    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -3.3810    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -3.4404    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046   -1.7728    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -2.0015    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -2.2032    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -0.3200    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    1.7219   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    1.8150    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    2.7135    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    1.0928    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  3  0
 13 16  2  0
 16 17  1  0
 17 18  1  1
 17 19  2  0
 16  3  1  0
 11  6  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 18 28  1  0
 18 29  1  0
 18 30  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-Methanesulphinyl-4-methoxy-[2,2'-bipyridine]-6-carbonitrile	Generator
Pyrisulphoxin b	Generator

Chemical Formula

C₁₃H₁₁N₃O₂S

Average Mass

273.3100 Da

Monoisotopic Mass

273.05720 Da

IUPAC Name

5-[(S)-methanesulfinyl]-4-methoxy-[2,2'-bipyridine]-6-carbonitrile

Traditional Name

5-[(S)-methanesulfinyl]-4-methoxy-[2,2'-bipyridine]-6-carbonitrile

CAS Registry Number

Not Available

SMILES

COC1=CC(=NC(C#N)=C1S(C)=O)C1=CC=CC=N1

InChI Identifier

InChI=1S/C13H11N3O2S/c1-18-12-7-10(9-5-3-4-6-15-9)16-11(8-14)13(12)19(2)17/h3-7H,1-2H3

InChI Key

CEEFKOCHZZDNPV-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
Streptomyces californicus	NPAtlas	10480576

Species Where Detected

Species Name	Source	Reference
Streptomyces californicus BS-75	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

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	1.86	ALOGPS
logP	0.77	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	19.06	ChemAxon
pKa (Strongest Basic)	2.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	75.87 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	72.31 m³·mol⁻¹	ChemAxon
Polarizability	27.86 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

NPA009694

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8440780

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10265301

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pyrisulfoxin B (NP0001776)

MOL for NP0001776 (Pyrisulfoxin B)

3D MOL for NP0001776 (Pyrisulfoxin B)

3D SDF for NP0001776 (Pyrisulfoxin B)

3D-SDF for NP0001776 (Pyrisulfoxin B)

PDB for NP0001776 (Pyrisulfoxin B)

3D PDB for NP0001776 (Pyrisulfoxin B)

SMILES for NP0001776 (Pyrisulfoxin B)

INCHI for NP0001776 (Pyrisulfoxin B)

Structure for NP0001776 (Pyrisulfoxin B)

3D Structure for NP0001776 (Pyrisulfoxin B)