NP-MRD: Showing NP-Card for (8r,9s)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0¹,⁵]dodec-3-ene-2,2,7-triol (NP0222099)

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Record Information

Version

2.0

Created at

2022-09-05 23:50:55 UTC

Updated at

2022-09-05 23:50:55 UTC

NP-MRD ID

NP0222099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8r,9s)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0¹,⁵]dodec-3-ene-2,2,7-triol

Description

(8R,9S)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0¹,⁵]Dodec-3-ene-2,2,7-triol belongs to the class of organic compounds known as pyrazolopyrimidines. Pyrazolopyrimidines are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position. Based on a literature review very few articles have been published on (8R,9S)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0¹,⁵]Dodec-3-ene-2,2,7-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062201502D          

 26 28  0  0  1  0            999 V2000
   -0.6900   -2.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6131   -0.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -0.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -2.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -1.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.1133    3.9595    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    3.2528    1.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    2.1406    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980    1.0527    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    0.0329    0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2634    0.3105   -0.9017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9422    1.7413   -0.7957 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -0.3962   -1.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1529    0.1139   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780   -0.5398   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.3306   -1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -1.9373   -0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -0.2584    0.3904 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    1.3315    0.5665 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.9924    2.3889    0.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    1.4479    1.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665    1.5970   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -1.8197   -0.9584 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -2.7442   -1.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -2.1993    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -3.3104    0.8139 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -3.9523    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -1.3403    0.8565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -1.4776    1.8557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -0.7086    1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -0.0015    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004   -0.8374   -0.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020    1.2558    0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033    1.5138    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    0.6981    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    0.2044   -1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565    2.3530   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.1889   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    1.2211   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -0.1560    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    0.6128   -2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -2.4423   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192   -0.9611    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855    2.1370   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -3.6297   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241   -0.6227    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342   -0.7979   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8932    1.2865    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 17  1  0
 14 15  2  0
 14 16  2  0
  8  6  1  0
  6  7  1  0
  7  3  1  0
  3  2  2  0
  3  4  1  0
  5  4  1  1
  5 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 23 20  1  0
 20 21  2  0
 20 18  1  0
  5  6  1  0
 26  5  1  0
 19 40  1  0
  8 33  1  6
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
  6 31  1  6
  7 32  1  0
  2  1  1  0
  4 29  1  0
  4 30  1  0
 25 41  1  0
 27 42  1  0
 28 43  1  0
 21 22  1  0
M  END


  Mrv1652309062201502D          

 26 28  0  0  1  0            999 V2000
   -0.6900   -2.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6131   -0.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -0.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -2.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -1.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ON1[C@H](CC(O)(O)NS(O)(=O)=O)[C@@H]2NC(=N)CC22N(N=CC2(O)O)C1=N

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O8S/c11-5-2-8-6(14-5)4(1-10(20,21)15-26(23,24)25)16(22)7(12)17(8)13-3-9(8,18)19/h3-4,6,12,15,18-22H,1-2H2,(H2,11,14)(H,23,24,25)/t4-,6+,8?/m1/s1

> <INCHI_KEY>
JCYAGWARYPYNNY-GAQYXTMBSA-N

> <FORMULA>
C10H17N7O8S

> <MOLECULAR_WEIGHT>
395.35

> <EXACT_MASS>
395.085931709

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.70832050493929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,9S)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0^{1,5}]dodec-3-ene-2,2,7-triol

> <JCHEM_LOGP>
-4.6347092855938605

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.47001142881044

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2941434481316145

> <JCHEM_PKA_STRONGEST_BASIC>
10.761679790086825

> <JCHEM_POLAR_SURFACE_AREA>
246.11999999999995

> <JCHEM_REFRACTIVITY>
101.37140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9S)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0^{1,5}]dodec-3-ene-2,2,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  N   UNK     0      -1.288  -3.771   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.518  -2.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.013  -2.276   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.144  -1.030   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.206   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.874   3.850   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -1.334   5.390   0.000  0.00  0.00           N+0
HETATM   13  S   UNK     0      -2.667   6.160   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.897   7.494   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.437   4.826   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       3.812  -1.030   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.185  -2.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.654  -2.276   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.318  -3.779   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.194  -2.768   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21   24                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    7   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    4   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    4   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
(8R,9S)-8-[2,2-Dihydroxy-2-(sulphoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0,]dodec-3-ene-2,2,7-triol	Generator

Chemical Formula

C₁₀H₁₇N₇O₈S

Average Mass

395.3500 Da

Monoisotopic Mass

395.08593 Da

IUPAC Name

(8R,9S)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0^{1,5}]dodec-3-ene-2,2,7-triol

Traditional Name

(8R,9S)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0^{1,5}]dodec-3-ene-2,2,7-triol

CAS Registry Number

Not Available

SMILES

ON1[C@H](CC(O)(O)NS(O)(=O)=O)[C@@H]2NC(=N)CC22N(N=CC2(O)O)C1=N

InChI Identifier

InChI=1S/C10H17N7O8S/c11-5-2-8-6(14-5)4(1-10(20,21)15-26(23,24)25)16(22)7(12)17(8)13-3-9(8,18)19/h3-4,6,12,15,18-22H,1-2H2,(H2,11,14)(H,23,24,25)/t4-,6+,8?/m1/s1

InChI Key

JCYAGWARYPYNNY-GAQYXTMBSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazolopyrimidines. Pyrazolopyrimidines are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrazolopyrimidines

Sub Class

Not Available

Direct Parent

Pyrazolopyrimidines

Alternative Parents

Substituents

Pyrazolopyrimidine
Pyrrolopyrimidine
1,3-diazinane
Sulfuric acid monoamide
Imidolactam
Pyrimidine
N-hydroxyguanidine
Organic sulfuric acid or derivatives
Pyrazole
Pyrazoline
Pyrrole
Pyrroline
Guanidine
Orthocarboxylic acid derivative
N-alkylated hydrazone
Carboximidamide
Amidine
Propargyl-type 1,3-dipolar organic compound
Carbonyl hydrate
Carboxylic acid amidine
Alkanolamine
Polyol
Azacycle
Organic 1,3-dipolar compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Imine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-4.6	ChemAxon
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	10.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	246.12 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.37 m³·mol⁻¹	ChemAxon
Polarizability	33.71 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58817662

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3036205

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (8r,9s)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0¹,⁵]dodec-3-ene-2,2,7-triol (NP0222099)

MOL for NP0222099 ((8r,9s)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0¹,⁵]dodec-3-ene-2,2,7-triol)

3D MOL for NP0222099 ((8r,9s)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0¹,⁵]dodec-3-ene-2,2,7-triol)

3D SDF for NP0222099 ((8r,9s)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0¹,⁵]dodec-3-ene-2,2,7-triol)

3D-SDF for NP0222099 ((8r,9s)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0¹,⁵]dodec-3-ene-2,2,7-triol)

PDB for NP0222099 ((8r,9s)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0¹,⁵]dodec-3-ene-2,2,7-triol)

3D PDB for NP0222099 ((8r,9s)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0¹,⁵]dodec-3-ene-2,2,7-triol)

SMILES for NP0222099 ((8r,9s)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0¹,⁵]dodec-3-ene-2,2,7-triol)

INCHI for NP0222099 ((8r,9s)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0¹,⁵]dodec-3-ene-2,2,7-triol)

Structure for NP0222099 ((8r,9s)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0¹,⁵]dodec-3-ene-2,2,7-triol)

3D Structure for NP0222099 ((8r,9s)-8-[2,2-dihydroxy-2-(sulfoamino)ethyl]-6,11-diimino-4,5,7,10-tetraazatricyclo[7.3.0.0¹,⁵]dodec-3-ene-2,2,7-triol)