NP-MRD: Showing NP-Card for phosphoadenosine-5'-phosphosulfate (NP0334380)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-09 23:24:59 UTC

Updated at

2024-09-09 23:24:59 UTC

NP-MRD ID

NP0334380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phosphoadenosine-5'-phosphosulfate

Description

Phosphoadenosine-5'-phosphosulfate, also known as paps or 3'-phosphonato-5'-adenylyl sulfate, is a member of the class of compounds known as purine ribonucleoside 3',5'-bisphosphates. Purine ribonucleoside 3',5'-bisphosphates are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety. Phosphoadenosine-5'-phosphosulfate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Phosphoadenosine-5'-phosphosulfate can be found in a number of food items such as cloves, abiyuch, cocoa bean, and jute, which makes phosphoadenosine-5'-phosphosulfate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007131517162D          

 35 37  0  0  1  0            999 V2000
   -0.5683   -1.4940    0.0000 C   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
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   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
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -2.1097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.2137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0347   -3.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  2  0  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 10 15  1  1  0  0  0
  6 16  1  6  0  0  0
 25  1  1  0  0  0  0
 26  4  1  0  0  0  0
 26 10  1  0  0  0  0
  7 27  1  1  0  0  0
 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  2  0  0  0  0
 29 27  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  2  0  0  0  0
 30 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  2  0  0  0  0
 31 24  2  0  0  0  0
 31 28  1  0  0  0  0
  4 32  1  6  0  0  0
  6 33  1  1  0  0  0
  7 34  1  1  0  0  0
 10 35  1  6  0  0  0
M  CHG  4  17  -1  18  -1  20  -1  22  -1
M  END


  Mrv1533007131517162D          

 35 37  0  0  1  0            999 V2000
   -0.5683   -1.4940    0.0000 C   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
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   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
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -2.1097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.2137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0347   -3.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  2  0  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 10 15  1  1  0  0  0
  6 16  1  6  0  0  0
 25  1  1  0  0  0  0
 26  4  1  0  0  0  0
 26 10  1  0  0  0  0
  7 27  1  1  0  0  0
 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  2  0  0  0  0
 29 27  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  2  0  0  0  0
 30 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  2  0  0  0  0
 31 24  2  0  0  0  0
 31 28  1  0  0  0  0
  4 32  1  6  0  0  0
  6 33  1  1  0  0  0
  7 34  1  1  0  0  0
 10 35  1  6  0  0  0
M  CHG  4  17  -1  18  -1  20  -1  22  -1
M  END
> <DATABASE_ID>
NP0334380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(COP([O-])(=O)OS([O-])(=O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-4/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
GACDQMDRPRGCTN-KQYNXXCUSA-J

> <FORMULA>
C10H11N5O13P2S

> <MOLECULAR_WEIGHT>
503.23

> <EXACT_MASS>
502.957124924

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
38.296019075198956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[(sulfonatooxy)phosphinato]oxy}methyl)oxolan-3-yl phosphate

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-5.749069728913168

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.8551620148625219

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0728496762866238

> <JCHEM_PKA_STRONGEST_BASIC>
4.939350726628674

> <JCHEM_POLAR_SURFACE_AREA>
287.29

> <JCHEM_REFRACTIVITY>
90.44639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PAPS

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.049  -3.938   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       2.240  -5.999   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0       0.065  -6.113   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.051  -3.980   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      -1.241  -6.471   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.070  -9.194   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      -4.762  -7.823   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.699  -7.501   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.392  -6.131   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0       1.095  -4.969   0.000  0.00  0.00           P+0
HETATM   30  P   UNK     0      -2.146  -5.226   0.000  0.00  0.00           P+0
HETATM   31  S   UNK     0      -3.231  -7.662   0.000  0.00  0.00           S+0
HETATM   32  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.254  -2.486   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.174  -0.895   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.171   0.373   0.000  0.00  0.00           H+0
CONECT    1    4   25                                                       
CONECT    2   12   13                                                       
CONECT    3   14   15                                                       
CONECT    4    1    7   26   32                                             
CONECT    5    8    9   14                                                  
CONECT    6    7   10   16   33                                             
CONECT    7    4    6   27   34                                             
CONECT    8    5   11   12                                                  
CONECT    9    5   13   15                                                  
CONECT   10    6   15   26   35                                             
CONECT   11    8                                                            
CONECT   12    2    8                                                       
CONECT   13    2    9                                                       
CONECT   14    3    5                                                       
CONECT   15    3    9   10                                                  
CONECT   16    6                                                            
CONECT   17   29                                                            
CONECT   18   29                                                            
CONECT   19   29                                                            
CONECT   20   30                                                            
CONECT   21   30                                                            
CONECT   22   31                                                            
CONECT   23   31                                                            
CONECT   24   31                                                            
CONECT   25    1   30                                                       
CONECT   26    4   10                                                       
CONECT   27    7   29                                                       
CONECT   28   30   31                                                       
CONECT   29   17   18   19   27                                             
CONECT   30   20   21   25   28                                             
CONECT   31   22   23   24   28                                             
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35   10                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Value	Source
3'-Phosphoadenylyl sulfate	ChEBI
3'-Phosphonato-5'-adenylyl sulfate	ChEBI
3'-Phosphonato-5'-adenylyl sulfate tetraanion	ChEBI
3'-Phosphonatoadenosine 5'-phosphosulfate	ChEBI
3'-Phosphonatoadenosine 5'-phosphosulfate tetraanion	ChEBI
3'-Phosphonatoadenosine 5'-phosphosulfate(4-)	ChEBI
PAPS	ChEBI
PAPS tetraanion	ChEBI
PAPS(4-)	ChEBI
3'-Phosphoadenylyl sulfuric acid	Generator
3'-Phosphoadenylyl sulphate	Generator
3'-Phosphoadenylyl sulphuric acid	Generator
3'-Phosphonato-5'-adenylyl sulfuric acid	Generator
3'-Phosphonato-5'-adenylyl sulphate	Generator
3'-Phosphonato-5'-adenylyl sulphuric acid	Generator
3'-Phosphonato-5'-adenylyl sulfuric acid tetraanion	Generator
3'-Phosphonato-5'-adenylyl sulphate tetraanion	Generator
3'-Phosphonato-5'-adenylyl sulphuric acid tetraanion	Generator
3'-Phosphonatoadenosine 5'-phosphosulfuric acid	Generator
3'-Phosphonatoadenosine 5'-phosphosulphate	Generator
3'-Phosphonatoadenosine 5'-phosphosulphuric acid	Generator
3'-Phosphonatoadenosine 5'-phosphosulfuric acid tetraanion	Generator
3'-Phosphonatoadenosine 5'-phosphosulphate tetraanion	Generator
3'-Phosphonatoadenosine 5'-phosphosulphuric acid tetraanion	Generator
3'-Phosphonatoadenosine 5'-phosphosulfuric acid(4-)	Generator
3'-Phosphonatoadenosine 5'-phosphosulphate(4-)	Generator
3'-Phosphonatoadenosine 5'-phosphosulphuric acid(4-)	Generator
Phosphoadenosine-5'-phosphosulfuric acid	Generator
Phosphoadenosine-5'-phosphosulphate	Generator
Phosphoadenosine-5'-phosphosulphuric acid	Generator
3'-phosphonato-5'-Adenylyl sulfuric acid(4-)	Generator
3'-phosphonato-5'-Adenylyl sulphate(4-)	Generator
3'-phosphonato-5'-Adenylyl sulphuric acid(4-)	Generator
Phosphoadenosine phosphosulfate	MeSH
Phosphosulfate, phosphoadenosine	MeSH
Adenosine-3'-phosphate-5'-phosphosulfate	MeSH
Adenosine 3' phosphate 5' phosphosulfate	MeSH

Chemical Formula

C₁₀H₁₁N₅O₁₃P₂S

Average Mass

503.2300 Da

Monoisotopic Mass

502.95712 Da

IUPAC Name

(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[(sulfonatooxy)phosphinato]oxy}methyl)oxolan-3-yl phosphate

Traditional Name

PAPS

CAS Registry Number

Not Available

SMILES

[H][C@]1(COP([O-])(=O)OS([O-])(=O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-4/t4-,6-,7-,10-/m1/s1

InChI Key

GACDQMDRPRGCTN-KQYNXXCUSA-J

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside 3',5'-bisphosphates

Alternative Parents

Substituents

Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Pyrimidine
Alkyl phosphate
Tetrahydrofuran
Azole
Organic sulfuric acid or derivatives
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Amine
Organic oxide
Primary amine
Organonitrogen compound
Organooxygen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:58339 )
organosulfate oxoanion (CHEBI:58339 )

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	-0.04	ALOGPS
logP	-5.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	287.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	90.45 m³·mol⁻¹	ChemAxon
Polarizability	38.3 Å³	ChemAxon
Number of Rings	3	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

FDB031110

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

46926099

PDB ID

Not Available

ChEBI ID

58339

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for phosphoadenosine-5'-phosphosulfate (NP0334380)

MOL for NP0334380 (phosphoadenosine-5'-phosphosulfate)

3D MOL for NP0334380 (phosphoadenosine-5'-phosphosulfate)

3D SDF for NP0334380 (phosphoadenosine-5'-phosphosulfate)

3D-SDF for NP0334380 (phosphoadenosine-5'-phosphosulfate)

PDB for NP0334380 (phosphoadenosine-5'-phosphosulfate)

3D PDB for NP0334380 (phosphoadenosine-5'-phosphosulfate)

SMILES for NP0334380 (phosphoadenosine-5'-phosphosulfate)

INCHI for NP0334380 (phosphoadenosine-5'-phosphosulfate)

Structure for NP0334380 (phosphoadenosine-5'-phosphosulfate)

3D Structure for NP0334380 (phosphoadenosine-5'-phosphosulfate)