NP-MRD: Showing NP-Card for {10-[(6-hydroxy-2-oxo-5h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid (NP0318569)

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Record Information

Version

2.0

Created at

2022-09-11 19:08:53 UTC

Updated at

2022-09-11 19:08:53 UTC

NP-MRD ID

NP0318569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{10-[(6-hydroxy-2-oxo-5h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid

Description

{10-[(6-Hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]Dodec-1-en-6-yl}oxidanesulfonic acid 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. {10-[(6-Hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]Dodec-1-en-6-yl}oxidanesulfonic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514052D          

 27 30  0  0  0  0            999 V2000
    0.2702    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    1.5017    0.0000 C   0  0  0  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  0  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  0  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 N   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
    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 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
    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  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
    0.0978    1.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    1.3524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    0.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    2.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848    0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  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  2  0  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  2  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 18 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.7612   -1.5251   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -0.9466    0.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8733    0.5529    0.0943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1373    1.0234   -0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495    2.0911    0.9399 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.8228    1.8878    2.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118    3.4899    0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2530    1.8572    1.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    1.0149   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    0.5129   -0.7869 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3236    1.6440   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    1.1337    0.1609 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4528    0.7641   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    0.2797   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -0.9067   -1.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568   -1.5510   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -2.8575   -1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962   -0.8978   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    0.4138    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139    1.0447    0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.1333   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    0.0172    1.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -0.7787    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406   -1.9260    1.8495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -2.2895    1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -1.5717    0.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5075   -0.5710    0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -1.1918   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -2.6352   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -1.0474   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -1.1837    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    1.0231    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5010    0.9226    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    2.1205   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    0.7375   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    0.2094   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    2.4071   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    2.0684    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    1.9500    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    1.6884   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    0.0593   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -3.5953   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    2.0987   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168    1.4079    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -2.4268    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045   -3.4018    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -1.9912    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622   -2.2585   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  2  0
 22 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  3  1  0
  3  4  1  0
  4  5  1  0
  5  8  1  0
  5  6  2  0
  5  7  2  0
 10 27  1  0
  3  2  1  0
 27 26  1  0
 27 23  1  0
 21 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
 26 48  1  6
 25 46  1  0
 25 47  1  0
 24 45  1  0
 12 39  1  1
 13 40  1  0
 13 41  1  0
 17 42  1  0
 21 43  1  0
 21 44  1  0
 11 37  1  0
 11 38  1  0
 10 36  1  6
  9 34  1  0
  9 35  1  0
  3 32  1  1
  8 33  1  0
M  END


  Mrv1533004251514052D          

 27 30  0  0  0  0            999 V2000
    0.2702    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    1.5017    0.0000 C   0  0  0  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  0  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  0  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 N   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
    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 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
    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  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
    0.0978    1.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    1.3524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    0.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    2.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848    0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  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  2  0  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  2  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 18 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2CNC3=NC(CC4=NC(O)=NC(=O)C4)CC(CC1OS(O)(=O)=O)N23

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h7-8,10-12H,2-6H2,1H3,(H,16,17)(H,19,21,22)(H,23,24,25)

> <INCHI_KEY>
WMFMYMFKTSBHJI-UHFFFAOYSA-N

> <FORMULA>
C15H21N5O6S

> <MOLECULAR_WEIGHT>
399.42

> <EXACT_MASS>
399.12125459

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81483570870812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{10-[(2-hydroxy-6-oxo-5,6-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1(11)-en-6-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-1.1839442772863362

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.8638153938297446

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3962818586143468

> <JCHEM_PKA_STRONGEST_BASIC>
11.16770402137585

> <JCHEM_POLAR_SURFACE_AREA>
153.24999999999997

> <JCHEM_REFRACTIVITY>
91.47779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{10-[(2-hydroxy-6-oxo-5H-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1(11)-en-6-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       0.504   0.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.750   1.272   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.589   2.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.835   3.708   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.242   3.082   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.971   3.708   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.217   2.803   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.624   3.430   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.870   2.524   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      11.276   3.151   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.522   2.246   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      12.361   0.714   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      10.954   0.088   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.793  -1.444   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.709   0.993   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.929   2.872   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       7.056   1.272   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.649   0.645   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.173  -0.819   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.633  -0.819   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.157   0.645   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.403   1.550   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       0.182   3.430   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      -1.063   2.524   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      -2.309   1.619   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.969   3.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.158   1.279   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9                                                       
CONECT   16   11                                                            
CONECT   17    7   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    2   22                                                  
CONECT   22   21    5   18                                                  
CONECT   23    3   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Value	Source
{10-[(6-hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0,]dodec-1-en-6-yl}oxidanesulfonate	Generator
{10-[(6-hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0,]dodec-1-en-6-yl}oxidanesulphonate	Generator
{10-[(6-hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0,]dodec-1-en-6-yl}oxidanesulphonic acid	Generator
{10-[(6-hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonate	Generator
{10-[(6-hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulphonate	Generator
{10-[(6-hydroxy-2-oxo-2,5-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₅H₂₁N₅O₆S

Average Mass

399.4200 Da

Monoisotopic Mass

399.12125 Da

IUPAC Name

{10-[(2-hydroxy-6-oxo-5,6-dihydropyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1(11)-en-6-yl}oxidanesulfonic acid

Traditional Name

{10-[(2-hydroxy-6-oxo-5H-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1(11)-en-6-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1C2CNC3=NC(CC4=NC(O)=NC(=O)C4)CC(CC1OS(O)(=O)=O)N23

InChI Identifier

InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h7-8,10-12H,2-6H2,1H3,(H,16,17)(H,19,21,22)(H,23,24,25)

InChI Key

WMFMYMFKTSBHJI-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

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
Pyrimidone
1,3-diazinane
Hydropyrimidine
2,5-dihydropyrimidine
Piperidine
Pyridine
Pyrimidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
2-imidazoline
Carbonic acid derivative
Guanidine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
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	-1.4	ALOGPS
logP	-1.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	11.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.25 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.48 m³·mol⁻¹	ChemAxon
Polarizability	38.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {10-[(6-hydroxy-2-oxo-5h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid (NP0318569)

MOL for NP0318569 ({10-[(6-hydroxy-2-oxo-5h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid)

3D MOL for NP0318569 ({10-[(6-hydroxy-2-oxo-5h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid)

3D SDF for NP0318569 ({10-[(6-hydroxy-2-oxo-5h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid)

3D-SDF for NP0318569 ({10-[(6-hydroxy-2-oxo-5h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid)

PDB for NP0318569 ({10-[(6-hydroxy-2-oxo-5h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid)

3D PDB for NP0318569 ({10-[(6-hydroxy-2-oxo-5h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid)

SMILES for NP0318569 ({10-[(6-hydroxy-2-oxo-5h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid)

INCHI for NP0318569 ({10-[(6-hydroxy-2-oxo-5h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid)

Structure for NP0318569 ({10-[(6-hydroxy-2-oxo-5h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid)

3D Structure for NP0318569 ({10-[(6-hydroxy-2-oxo-5h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid)