NP-MRD: Showing NP-Card for ADP-Ribosyl-L-arginine (NP0086738)

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Record Information

Version

1.0

Created at

2022-05-11 16:29:37 UTC

Updated at

2022-05-11 16:29:37 UTC

NP-MRD ID

NP0086738

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ADP-Ribosyl-L-arginine

Description

ADP-Ribosyl-L-arginine belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. ADP-Ribosyl-L-arginine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219012D          

 47 50  0  0  0  0            999 V2000
    8.7166  -15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4077  -16.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7580   -4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0143   -3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3090   -4.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8298   -8.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313  -12.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456  -16.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311  -17.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456  -15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829   -7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1848  -13.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2127   -7.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9690  -13.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9279   -6.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9675  -14.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5401   -7.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1825  -14.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4633   -2.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7196   -2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6036   -6.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311  -17.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6560   -3.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4109   -6.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7166  -16.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311  -15.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262  -17.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3474   -7.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0527   -5.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262  -15.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4597   -6.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6373  -13.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0156   -5.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6342  -15.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1686   -1.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9181   -9.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0158  -11.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5269   -1.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424  -10.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4457  -11.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2032   -8.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6987  -14.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0834   -9.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4843  -12.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9771  -10.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5303   -9.9744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307  -11.3717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  1 26  1  0  0  0  0
  2 27  2  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 19  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 28  1  0  0  0  0
 17 41  1  0  0  0  0
 18 30  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 35  1  0  0  0  0
 20 38  2  0  0  0  0
 21 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  2  0  0  0  0
 36 46  1  0  0  0  0
 37 47  1  0  0  0  0
 39 46  2  0  0  0  0
 40 47  2  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
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    6.3155   -0.5762   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    0.3415    0.2228 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9192    1.6130   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5038   -0.6970   -0.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231219012D          

 47 50  0  0  0  0            999 V2000
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   13.7196   -2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6036   -6.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311  -17.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6560   -3.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4109   -6.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7166  -16.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311  -15.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262  -17.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3474   -7.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0527   -5.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262  -15.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4597   -6.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6373  -13.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0156   -5.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6342  -15.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1686   -1.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9181   -9.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0158  -11.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5269   -1.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424  -10.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4457  -11.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2032   -8.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6987  -14.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0834   -9.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4843  -12.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9771  -10.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5303   -9.9744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307  -11.3717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  1 26  1  0  0  0  0
  2 27  2  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 43  1  0  0  0  0
  7 12  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 28  1  0  0  0  0
 17 41  1  0  0  0  0
 18 30  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 35  1  0  0  0  0
 20 38  2  0  0  0  0
 21 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  2  0  0  0  0
 36 46  1  0  0  0  0
 37 47  1  0  0  0  0
 39 46  2  0  0  0  0
 40 47  2  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086738

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CCC\N=C(/N)NC1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)

> <INCHI_KEY>
IWVSYNGKNZFSSA-UHFFFAOYSA-N

> <FORMULA>
C21H35N9O15P2

> <MOLECULAR_WEIGHT>
715.5014

> <EXACT_MASS>
715.172784519

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
65.02278763060895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-9.391933538346354

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1401904122356714

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6345278767047207

> <JCHEM_PKA_STRONGEST_BASIC>
10.769492052294371

> <JCHEM_POLAR_SURFACE_AREA>
385.02000000000004

> <JCHEM_REFRACTIVITY>
151.2669

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-[(E)-{amino[(5-{[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)amino]methylidene}amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      16.271 -29.726   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.294 -30.496   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.682  -8.088   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.160  -6.624   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.710  -9.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.082 -16.011   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.405 -23.835   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.938 -31.266   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.605 -32.036   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.938 -29.726   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.115 -14.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.878 -25.301   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.797 -13.361   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.342 -25.779   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.132 -12.593   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.339 -27.319   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.275 -13.626   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.874 -27.792   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.131  -5.478   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.610  -4.014   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.260 -11.845   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      17.605 -33.576   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      23.625  -5.796   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      28.767 -11.527   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      16.271 -31.266   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      17.605 -28.956   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      20.396 -31.735   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      26.782 -13.308   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      26.232 -10.698   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      20.396 -29.256   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      21.391 -12.732   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      23.590 -24.876   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      24.296 -11.062   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      23.584 -28.226   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      24.581  -2.868   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      20.380 -17.587   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      22.429 -20.754   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      27.117  -3.697   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      22.666 -19.651   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      19.499 -21.700   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      24.646 -15.032   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      19.971 -26.545   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      22.556 -17.476   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      21.437 -22.693   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      20.491 -19.762   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0      21.523 -18.619   0.000  0.00  0.00           P+0
HETATM   47  P   UNK     0      20.964 -21.227   0.000  0.00  0.00           P+0
CONECT    1   25   26                                                       
CONECT    2   27   30                                                       
CONECT    3    4    5                                                       
CONECT    4    3   19                                                       
CONECT    5    3   29                                                       
CONECT    6   11   43                                                       
CONECT    7   12   44                                                       
CONECT    8    9   10   27                                                  
CONECT    9    8   22   25                                                  
CONECT   10    8   26   30                                                  
CONECT   11    6   13   41                                                  
CONECT   12    7   14   42                                                  
CONECT   13   11   15   31                                                  
CONECT   14   12   16   32                                                  
CONECT   15   13   17   33                                                  
CONECT   16   14   18   34                                                  
CONECT   17   15   28   41                                                  
CONECT   18   16   30   42                                                  
CONECT   19    4   20   23                                                  
CONECT   20   19   35   38                                                  
CONECT   21   24   28   29                                                  
CONECT   22    9                                                            
CONECT   23   19                                                            
CONECT   24   21                                                            
CONECT   25    1    9                                                       
CONECT   26    1   10                                                       
CONECT   27    2    8                                                       
CONECT   28   17   21                                                       
CONECT   29    5   21                                                       
CONECT   30    2   10   18                                                  
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   20                                                            
CONECT   36   46                                                            
CONECT   37   47                                                            
CONECT   38   20                                                            
CONECT   39   46                                                            
CONECT   40   47                                                            
CONECT   41   11   17                                                       
CONECT   42   12   18                                                       
CONECT   43    6   46                                                       
CONECT   44    7   47                                                       
CONECT   45   46   47                                                       
CONECT   46   36   39   43   45                                             
CONECT   47   37   40   44   45                                             
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
N(Omega)-(ADP-D-ribosyl)-arginine	HMDB
N(Omega)-(ADP-D-ribosyl)-L-arginine	HMDB
N(Omega)-(ADP-delta-ribosyl)-arginine	HMDB
N(Omega)-(ADP-delta-ribosyl)-L-arginine	HMDB
N(W)-(ADP-D-Ribosyl)-arginine	HMDB
N(W)-(ADP-D-Ribosyl)-L-arginine	HMDB
N(W)-(ADP-delta-Ribosyl)-arginine	HMDB
N(W)-(ADP-delta-Ribosyl)-L-arginine	HMDB
N2-(ADP-D-Ribosyl)-L-arginine	HMDB
N2-(ADP-delta-Ribosyl)-L-arginine	HMDB
2-Amino-5-(n'-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}carbamimidamido)pentanoate	HMDB

Chemical Formula

C₂₁H₃₅N₉O₁₅P₂

Average Mass

715.5014 Da

Monoisotopic Mass

715.17278 Da

IUPAC Name

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

Traditional Name

2-amino-5-[(E)-{amino[(5-{[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)amino]methylidene}amino]pentanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCC\N=C(/N)NC1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)

InChI Key

IWVSYNGKNZFSSA-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
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 nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine nucleotide sugars

Direct Parent

Purine nucleotide sugars

Alternative Parents

Substituents

Purine nucleotide sugar
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Imidolactam
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Secondary alcohol
Amino acid
Guanidine
Organoheterocyclic compound
Carboximidamide
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Primary amine
Carbonyl group
Alcohol
Organonitrogen compound
Amine
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen 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	-1.9	ALOGPS
logP	-9.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.63	ChemAxon
pKa (Strongest Basic)	10.77	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	385.02 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	151.27 m³·mol⁻¹	ChemAxon
Polarizability	65.02 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

HMDB ID

HMDB0001260

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022517

KNApSAcK ID

Not Available

Chemspider ID

479

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6115

PubChem Compound

493

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for ADP-Ribosyl-L-arginine (NP0086738)

MOL for NP0086738 (ADP-Ribosyl-L-arginine)

3D MOL for NP0086738 (ADP-Ribosyl-L-arginine)

3D SDF for NP0086738 (ADP-Ribosyl-L-arginine)

3D-SDF for NP0086738 (ADP-Ribosyl-L-arginine)

PDB for NP0086738 (ADP-Ribosyl-L-arginine)

3D PDB for NP0086738 (ADP-Ribosyl-L-arginine)

SMILES for NP0086738 (ADP-Ribosyl-L-arginine)

INCHI for NP0086738 (ADP-Ribosyl-L-arginine)

Structure for NP0086738 (ADP-Ribosyl-L-arginine)

3D Structure for NP0086738 (ADP-Ribosyl-L-arginine)