NP-MRD: Showing NP-Card for (4s,5r,6s,8s,10r)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl acetate (NP0321743)

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Record Information

Version

2.0

Created at

2022-09-12 00:06:55 UTC

Updated at

2022-09-12 00:06:55 UTC

NP-MRD ID

NP0321743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,5r,6s,8s,10r)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl acetate

Description

7-Deoxy-desulfo-12-acetylcylindrospermopsin belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 7-deoxy-desulfo-12-acetylcylindrospermopsin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122202062D          

 26 29  0  0  1  0            999 V2000
   -1.3234    1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    0.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    1.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    1.5017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5189    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    1.6511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1987    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6198    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4620    1.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    0.3825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -0.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.3457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9377    0.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2702    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    0.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  6  0  0  0
 20 26  1  0  0  0  0
  7 26  1  6  0  0  0
M  END

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.5580    2.4932    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313    2.4412    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555    3.3467   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    1.4259    0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    1.3493   -0.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0827    1.4377    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455    0.1314    0.8286 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0873    0.2246    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -1.1249    1.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0412   -1.1337    1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -0.7501    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302   -0.7327    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -0.3927   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646   -0.3714    0.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -0.0621   -1.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872   -0.0806   -1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    0.2706   -2.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -0.4182   -0.7147 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   -2.0375    0.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -1.9425   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -2.6048   -1.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -2.0875   -1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -1.1319   -0.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5653    0.1833   -1.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9842    0.0582   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -0.9486   -0.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554    3.5534    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4657    2.0085    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    2.0378    2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    2.2581   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    1.9990    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    2.0365   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -0.1873    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    0.9803    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    0.5713   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -1.4927    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -0.5115    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -2.1805    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519   -0.9976    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8978   -0.0992    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    0.9366   -3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -2.7335   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -1.5476   -2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670   -2.9370   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -1.5432    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349    0.3446   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    0.0150   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -0.9095   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430    0.8553   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  7 26  1  0
  5 24  1  0
 26 23  1  0
 26 20  1  0
 18 11  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 24 46  1  6
 23 45  1  1
 22 43  1  0
 22 44  1  0
 19 42  1  0
  9 36  1  1
 10 37  1  0
 10 38  1  0
 12 39  1  0
 14 40  1  0
 17 41  1  0
  8 34  1  0
  8 35  1  0
  7 33  1  1
  6 31  1  0
  6 32  1  0
  5 30  1  6
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END


  Mrv1652309122202062D          

 26 29  0  0  1  0            999 V2000
   -1.3234    1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    0.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    1.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    1.5017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5189    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    1.6511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1987    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6198    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4620    1.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    0.3825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -0.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.3457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9377    0.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2702    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    0.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  6  0  0  0
 20 26  1  0  0  0  0
  7 26  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0321743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@H]2CN=C3N[C@@H](CC4=CC(O)=NC(O)=N4)C[C@@H](C[C@@H]1OC(C)=O)N23

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N5O4/c1-8-13-7-18-16-19-10(3-11-5-15(24)21-17(25)20-11)4-12(22(13)16)6-14(8)26-9(2)23/h5,8,10,12-14H,3-4,6-7H2,1-2H3,(H,18,19)(H2,20,21,24,25)/t8-,10+,12+,13-,14+/m1/s1

> <INCHI_KEY>
MYFWFGYYCFRRTK-VMOOEMLUSA-N

> <FORMULA>
C17H23N5O4

> <MOLECULAR_WEIGHT>
361.402

> <EXACT_MASS>
361.175004241

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.034558835158535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,5R,6S,8S,10R)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0^{4,12}]dodec-1-en-6-yl acetate

> <JCHEM_LOGP>
0.48006881388567213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.122059562180223

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181061313463045

> <JCHEM_PKA_STRONGEST_BASIC>
10.997553856992635

> <JCHEM_POLAR_SURFACE_AREA>
120.17000000000002

> <JCHEM_REFRACTIVITY>
92.09009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,6S,8S,10R)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0^{4,12}]dodec-1-en-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.470   3.151   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.063   2.524   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.902   0.993   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.182   3.430   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.589   2.803   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.835   3.708   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.242   3.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.971   3.708   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.217   2.803   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.624   3.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.870   2.524   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.276   3.151   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.522   2.246   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.929   2.872   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      12.361   0.714   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      10.954   0.088   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.793  -1.444   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       9.709   0.993   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       7.056   1.272   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.649   0.645   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       5.173  -0.819   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.633  -0.819   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.157   0.645   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.750   1.272   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.504   0.366   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.403   1.550   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11                                                       
CONECT   19    9   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23    5   25                                                  
CONECT   25   24                                                            
CONECT   26   23   20    7                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Value	Source
7-Deoxy-desulphO-12-acetylcylindrospermopsin	Generator

Chemical Formula

C₁₇H₂₃N₅O₄

Average Mass

361.4020 Da

Monoisotopic Mass

361.17500 Da

IUPAC Name

(4S,5R,6S,8S,10R)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0^{4,12}]dodec-1-en-6-yl acetate

Traditional Name

(4S,5R,6S,8S,10R)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0^{4,12}]dodec-1-en-6-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H]2CN=C3N[C@@H](CC4=CC(O)=NC(O)=N4)C[C@@H](C[C@@H]1OC(C)=O)N23

InChI Identifier

InChI=1S/C17H23N5O4/c1-8-13-7-18-16-19-10(3-11-5-15(24)21-17(25)20-11)4-12(22(13)16)6-14(8)26-9(2)23/h5,8,10,12-14H,3-4,6-7H2,1-2H3,(H,18,19)(H2,20,21,24,25)/t8-,10+,12+,13-,14+/m1/s1

InChI Key

MYFWFGYYCFRRTK-VMOOEMLUSA-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 pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Not Available

Direct Parent

Pyridopyrimidines

Alternative Parents

Substituents

Pyridopyrimidine
Imidazopyrimidine
Hydroxypyrimidine
Pyrimidine
Pyridine
Piperidine
1,3-diazinane
Heteroaromatic compound
2-imidazoline
Guanidine
Carboxylic acid ester
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.48	ChemAxon
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.09 m³·mol⁻¹	ChemAxon
Polarizability	37.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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

146683901

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4s,5r,6s,8s,10r)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl acetate (NP0321743)

MOL for NP0321743 ((4s,5r,6s,8s,10r)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl acetate)

3D MOL for NP0321743 ((4s,5r,6s,8s,10r)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl acetate)

3D SDF for NP0321743 ((4s,5r,6s,8s,10r)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl acetate)

3D-SDF for NP0321743 ((4s,5r,6s,8s,10r)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl acetate)

PDB for NP0321743 ((4s,5r,6s,8s,10r)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl acetate)

3D PDB for NP0321743 ((4s,5r,6s,8s,10r)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl acetate)

SMILES for NP0321743 ((4s,5r,6s,8s,10r)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl acetate)

INCHI for NP0321743 ((4s,5r,6s,8s,10r)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl acetate)

Structure for NP0321743 ((4s,5r,6s,8s,10r)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl acetate)

3D Structure for NP0321743 ((4s,5r,6s,8s,10r)-10-[(2,6-dihydroxypyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl acetate)