NP-MRD: Showing NP-Card for 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid (NP0163363)

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Record Information

Version

2.0

Created at

2022-09-02 21:58:25 UTC

Updated at

2022-09-02 21:58:25 UTC

NP-MRD ID

NP0163363

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid

Description

Succinoadenosine belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid is found in Penicillium chrysogenum and Zea mays. Succinoadenosine is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310071713052D          

 27 29  0  0  0  0            999 V2000
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832   -0.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -2.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -0.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 15  3  2  0  0  0  0
 15 11  1  0  0  0  0
 16  3  1  0  0  0  0
 16 12  2  0  0  0  0
 17  4  2  0  0  0  0
 17  8  1  0  0  0  0
 18  5  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  2  1  0  0  0  0
 21  7  2  0  0  0  0
 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 14  2  0  0  0  0
 26 14  1  0  0  0  0
 27  6  1  0  0  0  0
 27 13  1  0  0  0  0
M  END

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.4002    2.3601    0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    1.8552    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    2.7080    2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675    0.3895    1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -0.3928    0.4079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0034   -0.0079    0.4922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.5713   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483   -1.5105   -1.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -2.0311   -2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -1.6288   -1.9036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -0.6855   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -0.1498   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    0.7529    0.6129 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.8163    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -0.0728   -0.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -0.3374   -1.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5271    0.7897   -1.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    0.5218   -0.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9885    1.5788    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276    2.8156    0.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -0.7997    0.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1720   -0.6890    1.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -1.4547   -0.4345 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9708   -2.4140   -1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -0.2960   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    0.0928   -1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -0.6415   -1.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042    3.6992    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450    0.1964    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1960    0.0415    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135   -1.4603    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    0.7199    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -2.7887   -2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630    1.4499    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -0.6554   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    0.4803   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    1.6792    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    1.2539    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    3.4527    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579   -1.3369    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285   -1.6327    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790   -1.9751    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -2.5577   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6467   -1.5643   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 23  1  0
 23 24  1  0
 23 21  1  0
 21 22  1  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12  7  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  5 25  1  0
 25 27  1  0
 25 26  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 21 18  1  0
 11 15  1  0
 11 12  1  0
 20 39  1  0
 19 37  1  0
 19 38  1  0
 18 36  1  6
 16 35  1  6
 23 42  1  1
 24 43  1  0
 21 40  1  1
 22 41  1  0
 14 34  1  0
  6 32  1  0
  5 31  1  1
  4 29  1  0
  4 30  1  0
  3 28  1  0
 27 44  1  0
  9 33  1  0
M  END


  Mrv1652310071713052D          

 27 29  0  0  0  0            999 V2000
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832   -0.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -2.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -0.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 15  3  2  0  0  0  0
 15 11  1  0  0  0  0
 16  3  1  0  0  0  0
 16 12  2  0  0  0  0
 17  4  2  0  0  0  0
 17  8  1  0  0  0  0
 18  5  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  2  1  0  0  0  0
 21  7  2  0  0  0  0
 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 14  2  0  0  0  0
 26 14  1  0  0  0  0
 27  6  1  0  0  0  0
 27 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0163363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(C(O)C1O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)

> <INCHI_KEY>
VKGZCEJTCKHMRL-UHFFFAOYSA-N

> <FORMULA>
C14H17N5O8

> <MOLECULAR_WEIGHT>
383.317

> <EXACT_MASS>
383.107712527

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.84277011777556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-3.3072243435151822

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.9341920327908

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9935478965830202

> <JCHEM_PKA_STRONGEST_BASIC>
3.8055920178089444

> <JCHEM_POLAR_SURFACE_AREA>
200.14999999999998

> <JCHEM_REFRACTIVITY>
85.30289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-17         0                                  
HETATM    1  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.869  -0.713   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.852   0.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.463  -1.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.142  -2.846   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.611  -3.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.984  -1.600   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -0.320  -0.034   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       2.667  -1.540   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -2.478  -1.280   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -9.115  -1.618   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.173  -3.990   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.841  -4.340   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.129  -0.569   0.000  0.00  0.00           O+0
CONECT    1    5    7                                                       
CONECT    2    6   20                                                       
CONECT    3   15   16                                                       
CONECT    4   17   19                                                       
CONECT    5    1   14   18                                                  
CONECT    6    2    9   27                                                  
CONECT    7    1   21   22                                                  
CONECT    8   11   12   17                                                  
CONECT    9    6   10   23                                                  
CONECT   10    9   13   24                                                  
CONECT   11    8   15   18                                                  
CONECT   12    8   16   19                                                  
CONECT   13   10   19   27                                                  
CONECT   14    5   25   26                                                  
CONECT   15    3   11                                                       
CONECT   16    3   12                                                       
CONECT   17    4    8                                                       
CONECT   18    5   11                                                       
CONECT   19    4   12   13                                                  
CONECT   20    2                                                            
CONECT   21    7                                                            
CONECT   22    7                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   14                                                            
CONECT   26   14                                                            
CONECT   27    6   13                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioate	Generator

Chemical Formula

C₁₄H₁₇N₅O₈

Average Mass

383.3170 Da

Monoisotopic Mass

383.10771 Da

IUPAC Name

2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid

Traditional Name

2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12

InChI Identifier

InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)

InChI Key

VKGZCEJTCKHMRL-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Penicillium chrysogenum	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Heteroaromatic compound
Methyl ester
Furan
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.3	ALOGPS
logP	-3.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	3.81	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.15 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	85.3 m³·mol⁻¹	ChemAxon
Polarizability	34.84 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

HMDB0160044

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

14803430

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid (NP0163363)

MOL for NP0163363 (2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid)

3D MOL for NP0163363 (2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid)

3D SDF for NP0163363 (2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid)

3D-SDF for NP0163363 (2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid)

PDB for NP0163363 (2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid)

3D PDB for NP0163363 (2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid)

SMILES for NP0163363 (2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid)

INCHI for NP0163363 (2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid)

Structure for NP0163363 (2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid)

3D Structure for NP0163363 (2-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)butanedioic acid)