NP-MRD: Showing NP-Card for Adenosine diphosphate ribose (NP0334678)

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Record Information

Version

2.0

Created at

2024-09-10 19:28:51 UTC

Updated at

2024-09-10 19:28:52 UTC

NP-MRD ID

NP0334678

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Adenosine diphosphate ribose

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252322012D          

 36 39  0  0  0  0            999 V2000
   26.9197  -19.8564    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.3410  -19.7095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.8285  -21.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7922  -19.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7346  -20.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2307  -19.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2513  -20.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1325  -21.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9173  -21.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0942  -20.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6501  -19.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5879  -19.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4034  -20.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4359  -19.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6779  -18.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0041  -20.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7872  -22.3499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7872  -23.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920  -22.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5775  -23.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920  -24.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0457  -20.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5596  -20.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8300  -20.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0434  -21.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4982  -20.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6857  -20.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5155  -19.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5060  -20.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8429  -20.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7624  -19.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0065  -22.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2686  -23.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0065  -23.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920  -23.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5775  -22.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 11 30  1  0  0  0  0
 17 25  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 33  2  0  0  0  0
 18 34  1  0  0  0  0
 19 32  2  0  0  0  0
 19 36  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END


  Mrv2104 05252322012D          

 36 39  0  0  0  0            999 V2000
   26.9197  -19.8564    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.3410  -19.7095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.8285  -21.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7922  -19.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7346  -20.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2307  -19.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2513  -20.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1325  -21.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9173  -21.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0942  -20.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6501  -19.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5879  -19.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4034  -20.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4359  -19.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6779  -18.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0041  -20.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7872  -22.3499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7872  -23.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920  -22.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5775  -23.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920  -24.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0457  -20.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5596  -20.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8300  -20.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0434  -21.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4982  -20.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6857  -20.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5155  -19.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5060  -20.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8429  -20.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7624  -19.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0065  -22.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2686  -23.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0065  -23.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920  -23.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5775  -22.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 11 30  1  0  0  0  0
 17 25  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 33  2  0  0  0  0
 18 34  1  0  0  0  0
 19 32  2  0  0  0  0
 19 36  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334678

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(O)C(O)C4O)C(O)C3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)

> <INCHI_KEY>
SRNWOUGRCWSEMX-UHFFFAOYNA-N

> <FORMULA>
C15H23N5O14P2

> <MOLECULAR_WEIGHT>
559.318

> <EXACT_MASS>
559.071674437

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.43901117692843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(3,4,5-trihydroxyoxolan-2-yl)methoxy]phosphoryl}oxy)phosphinic acid

> <JCHEM_LOGP>
-6.1615488764215405

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.283027015166816

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8542479274454697

> <JCHEM_PKA_STRONGEST_BASIC>
4.930731259644615

> <JCHEM_POLAR_SURFACE_AREA>
291.52

> <JCHEM_REFRACTIVITY>
111.12330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
adpribose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  P   UNK     0      50.250 -37.065   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      52.903 -36.791   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      46.347 -39.783   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      44.412 -36.299   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      42.438 -39.006   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      58.297 -36.378   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      49.002 -37.968   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      56.247 -39.795   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      59.579 -40.151   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      54.309 -37.420   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      60.947 -37.093   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      51.497 -36.162   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      51.153 -38.313   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      49.347 -35.818   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      53.532 -35.385   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      52.274 -38.197   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      44.403 -41.720   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      44.403 -44.198   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      41.612 -41.419   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      40.278 -43.729   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      41.612 -46.039   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      44.885 -37.764   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.978 -39.008   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      46.349 -38.243   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.881 -40.256   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.597 -37.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      57.280 -38.653   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      56.962 -37.146   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      58.811 -38.816   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      59.440 -37.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      55.556 -36.517   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.945 -42.189   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      45.301 -42.959   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      42.945 -43.729   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.612 -44.499   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.278 -42.189   0.000  0.00  0.00           C+0
CONECT    1    7   12   13   14                                             
CONECT    2   10   12   15   16                                             
CONECT    3   24   25                                                       
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   28   30                                                       
CONECT    7    1   26                                                       
CONECT    8   27                                                            
CONECT    9   29                                                            
CONECT   10    2   31                                                       
CONECT   11   30                                                            
CONECT   12    1    2                                                       
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    2                                                            
CONECT   16    2                                                            
CONECT   17   25   32   33                                                  
CONECT   18   33   34                                                       
CONECT   19   32   36                                                       
CONECT   20   35   36                                                       
CONECT   21   35                                                            
CONECT   22    4   23   24                                                  
CONECT   23    5   22   25                                                  
CONECT   24    3   22   26                                                  
CONECT   25    3   17   23                                                  
CONECT   26    7   24                                                       
CONECT   27    8   28   29                                                  
CONECT   28    6   27   31                                                  
CONECT   29    9   27   30                                                  
CONECT   30    6   11   29                                                  
CONECT   31   10   28                                                       
CONECT   32   17   19   34                                                  
CONECT   33   17   18                                                       
CONECT   34   18   32   35                                                  
CONECT   35   20   21   34                                                  
CONECT   36   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₃N₅O₁₄P₂

Average Mass

559.3180 Da

Monoisotopic Mass

559.07167 Da

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(3,4,5-trihydroxyoxolan-2-yl)methoxy]phosphoryl}oxy)phosphinic acid

Traditional Name

adpribose

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(O)C(O)C4O)C(O)C3O)C2=NC=N1

InChI Identifier

InChI=1/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)

InChI Key

SRNWOUGRCWSEMX-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	-6.2	ChemAxon
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	4.93	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	291.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.12 m³·mol⁻¹	ChemAxon
Polarizability	46.44 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Not Available

Showing NP-Card for Adenosine diphosphate ribose (NP0334678)

MOL for NP0334678 (Adenosine diphosphate ribose)

3D MOL for NP0334678 (Adenosine diphosphate ribose)

3D SDF for NP0334678 (Adenosine diphosphate ribose)

3D-SDF for NP0334678 (Adenosine diphosphate ribose)

PDB for NP0334678 (Adenosine diphosphate ribose)

3D PDB for NP0334678 (Adenosine diphosphate ribose)

SMILES for NP0334678 (Adenosine diphosphate ribose)

INCHI for NP0334678 (Adenosine diphosphate ribose)

Structure for NP0334678 (Adenosine diphosphate ribose)

3D Structure for NP0334678 (Adenosine diphosphate ribose)