NP-MRD: Showing NP-Card for 3-Phosphoadenylylselenate (NP0091124)

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Record Information

Version

2.0

Created at

2022-05-11 18:31:21 UTC

Updated at

2022-05-11 18:31:21 UTC

NP-MRD ID

NP0091124

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Phosphoadenylylselenate

Description

3-Phosphoadenylylselenate 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. 3-Phosphoadenylylselenate is a strong basic compound (based on its pKa). 3-Phosphoadenylylselenate exists in all living organisms, ranging from bacteria to humans. 3-Phosphoadenylylselenate can be biosynthesized from adenylylselenate; which is mediated by the enzyme bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1. In humans, 3-phosphoadenylylselenate is involved in selenoamino acid metabolism. 3-Phosphoadenylylselenate participates in selenoamino acid metabolism.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241201182D          

 31 33  0  0  1  0            999 V2000
   10.1907   -8.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174  -10.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156  -11.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707   -8.7767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5465  -11.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011   -9.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5861   -8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8320  -12.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465  -10.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861   -9.8566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8320  -12.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174  -11.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320  -10.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312  -11.9761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312  -10.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3865   -9.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5825  -10.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4102   -8.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056   -8.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8983   -8.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9875   -7.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6758   -9.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707   -9.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727   -7.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3170   -9.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4964   -9.2717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6519   -8.4319    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    8.5056   -7.1797    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128   -6.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395   -6.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -7.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  1  1  0  0  0
 10 23  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 27  2  0  0  0  0
 21 27  2  0  0  0  0
 22 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.6745   -3.6282   -0.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249   -2.9401    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488   -3.1794    1.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -2.4900    1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -1.5345    1.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -1.2696   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -1.9741   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831   -1.5335   -1.8727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -0.5894   -2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -0.4075   -0.9413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674    0.5243   -0.8299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0908    0.0037   -0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    1.0643   -0.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0580    0.6646   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244   -0.1474   -0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170   -0.6602   -0.3554 P   0  0  2  0  0  5  0  0  0  0  0  0
    4.6603    0.2419    0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369   -0.4754   -1.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -2.2618    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   -2.9238    0.5130 Se  0  0  1  0  0  6  0  0  0  0  0  0
    6.8885   -2.5052   -0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213   -2.3221    1.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -4.7530    0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    1.9963    0.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3513    3.1323   -0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843    4.5438    0.3487 P   0  0  1  0  0  5  0  0  0  0  0  0
    1.6282    4.3015    0.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    5.7983   -0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759    4.9954    1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    1.2122    0.5404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4074    2.0028    0.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256   -4.5636   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6344   -3.2275   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -2.7270    2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -0.0434   -2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.3413   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715    1.5651   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    1.5921    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.0720    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600    0.4326   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226   -5.0631    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    2.2025    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    5.5331   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    5.9804    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    0.4471    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    1.5720    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 18  1  0
 16 17  2  0
 16 19  1  0
 20 19  1  6
 20 23  1  0
 20 21  2  0
 20 22  2  0
 13 24  1  0
 24 25  1  0
 26 25  1  6
 26 28  1  0
 26 29  1  0
 26 27  2  0
 24 30  1  0
 30 31  1  0
 10  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  6  7  1  0
 30 11  1  0
  1 32  1  0
  1 33  1  0
  9 35  1  0
 11 36  1  6
 13 37  1  6
 14 38  1  0
 14 39  1  0
 18 40  1  0
 23 41  1  0
 24 42  1  1
 28 43  1  0
 29 44  1  0
 30 45  1  1
 31 46  1  0
  4 34  1  0
M  END


  Mrv0541 02241201182D          

 31 33  0  0  1  0            999 V2000
   10.1907   -8.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174  -10.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156  -11.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707   -8.7767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5465  -11.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011   -9.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5861   -8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8320  -12.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465  -10.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861   -9.8566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8320  -12.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174  -11.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320  -10.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312  -11.9761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312  -10.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3865   -9.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5825  -10.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4102   -8.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056   -8.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8983   -8.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9875   -7.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6758   -9.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707   -9.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727   -7.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3170   -9.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4964   -9.2717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6519   -8.4319    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    8.5056   -7.1797    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128   -6.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395   -6.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -7.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  1  1  0  0  0
 10 23  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 27  2  0  0  0  0
 21 27  2  0  0  0  0
 22 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0091124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O13P2Se/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)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
AZRLZPIFEZUZLW-KQYNXXCUSA-N

> <FORMULA>
C10H15N5O13P2Se

> <MOLECULAR_WEIGHT>
554.16

> <EXACT_MASS>
554.930680443

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
39.85743348044346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]selenonic acid

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-7.021996885168948

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.6460135940880396

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7974389417376075

> <JCHEM_PKA_STRONGEST_BASIC>
4.93773335447714

> <JCHEM_POLAR_SURFACE_AREA>
275.9699999999999

> <JCHEM_REFRACTIVITY>
102.2923

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-phosphoadenylylselenate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      19.023 -16.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.419 -20.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.456 -21.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.492 -16.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.087 -21.879   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.122 -17.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.027 -15.907   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.753 -22.649   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.087 -20.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.027 -18.399   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      12.753 -24.189   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      11.419 -21.879   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      12.753 -19.570   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      15.552 -22.355   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      15.552 -19.864   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      13.788 -17.923   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      21.621 -18.839   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      21.299 -15.775   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      25.024 -16.366   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      22.210 -15.113   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      24.243 -14.333   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      19.928 -17.468   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.492 -17.923   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      14.882 -14.877   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      22.992 -17.146   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      21.460 -17.307   0.000  0.00  0.00           P+0
HETATM   27 Se   UNK     0      23.617 -15.740   0.000  0.00  0.00          Se+0
HETATM   28  P   UNK     0      15.877 -13.402   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      17.197 -12.100   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.447 -12.210   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      17.142 -14.209   0.000  0.00  0.00           O+0
CONECT    1    4   22                                                       
CONECT    2   12   13                                                       
CONECT    3   14   15                                                       
CONECT    4    1    7   23                                                  
CONECT    5    8    9   14                                                  
CONECT    6    7   10   16                                                  
CONECT    7    4    6   24                                                  
CONECT    8    5   11   12                                                  
CONECT    9    5   13   15                                                  
CONECT   10    6   15   23                                                  
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   26                                                            
CONECT   18   26                                                            
CONECT   19   27                                                            
CONECT   20   27                                                            
CONECT   21   27                                                            
CONECT   22    1   26                                                       
CONECT   23    4   10                                                       
CONECT   24    7   28                                                       
CONECT   25   26   27                                                       
CONECT   26   17   18   22   25                                             
CONECT   27   19   20   21   25                                             
CONECT   28   24   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Value	Source
3'-Phosphoadenosine-5'-phosphoselenate	Kegg
3'-Phosphoadenosine-5'-phosphoselenic acid	Generator
3-Phosphoadenylylselenic acid	Generator
3'-Phosphoadenosine-5'-phosphoselanate	HMDB
3'-Phosphoadenylylselenate	HMDB
3'-Phosphoadenosine-5'-phosphoselanic acid	HMDB
3'-Phosphoadenylylselenic acid	HMDB

Chemical Formula

C₁₀H₁₅N₅O₁₃P₂Se

Average Mass

554.1600 Da

Monoisotopic Mass

554.93068 Da

IUPAC Name

[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]selenonic acid

Traditional Name

3'-phosphoadenylylselenate

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1

InChI Identifier

InChI=1S/C10H15N5O13P2Se/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)/t4-,6-,7-,10-/m1/s1

InChI Key

AZRLZPIFEZUZLW-KQYNXXCUSA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organoselenium compound (CHEBI:28450 )
adenosine bisphosphate (CHEBI:28450 )

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	-1.1	ALOGPS
logP	-7	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.8	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	275.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	102.29 m³·mol⁻¹	ChemAxon
Polarizability	39.86 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

HMDB0011104

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027887

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05696

BioCyc ID

Not Available

BiGG ID

46306

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24892762

PDB ID

Not Available

ChEBI ID

28450

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-Phosphoadenylylselenate (NP0091124)

MOL for NP0091124 (3-Phosphoadenylylselenate)

3D MOL for NP0091124 (3-Phosphoadenylylselenate)

3D SDF for NP0091124 (3-Phosphoadenylylselenate)

3D-SDF for NP0091124 (3-Phosphoadenylylselenate)

PDB for NP0091124 (3-Phosphoadenylylselenate)

3D PDB for NP0091124 (3-Phosphoadenylylselenate)

SMILES for NP0091124 (3-Phosphoadenylylselenate)

INCHI for NP0091124 (3-Phosphoadenylylselenate)

Structure for NP0091124 (3-Phosphoadenylylselenate)

3D Structure for NP0091124 (3-Phosphoadenylylselenate)