NP-MRD: Showing NP-Card for {10-[hydroxy(2-hydroxy-6-oxo-1h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid (NP0267475)

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Record Information

Version

2.0

Created at

2022-09-08 12:16:12 UTC

Updated at

2022-09-08 12:16:12 UTC

NP-MRD ID

NP0267475

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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


  Mrv1533004251505082D          

 28 31  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
    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
    4.6198    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    2.6578    0.0000 O   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
    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
  9 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.5324   -1.7409   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -1.2031   -0.4528 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0138   -0.0530    0.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2754   -0.4659    0.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    0.5588    0.3771 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.4532    1.8519    1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8063   -0.1509    0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    0.8793   -1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.1884    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -0.0279    1.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2548    1.0356    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    1.1355    1.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4345   -0.0597    1.3046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8842   -1.2359    0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    0.0327    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896   -1.0911    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8789   -0.9991    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973   -2.0292    0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2875    0.1771   -0.2986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749    1.2577   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718    2.3426   -0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219    1.1917    0.2285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    1.3554   -0.3908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    0.7886   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    0.7684   -2.3308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591    0.0321   -2.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -0.8666   -1.1303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4704   -0.0152   -0.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722   -1.8774   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170   -2.7733   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -1.1315   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -2.0243    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    0.8520   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    1.6364   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    1.1997    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -0.5796    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -1.0094    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    2.0103    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137    0.8054    2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    2.0753    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -0.2065    2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -1.2887   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797   -2.0466    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2406    0.2463   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602    2.0644    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991    1.2253   -3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    0.7474   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -0.5762   -3.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -1.7830   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  2  0
 23 12  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 28  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  3  2  1  0
 22 15  1  0
 28 27  1  0
 28 24  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
 27 49  1  6
 26 47  1  0
 26 48  1  0
 25 46  1  0
 12 40  1  1
 11 38  1  0
 11 39  1  0
 10 37  1  1
  9 35  1  0
  9 36  1  0
  3 33  1  6
  8 34  1  0
 13 41  1  1
 14 42  1  0
 16 43  1  0
 19 44  1  0
 22 45  1  0
M  END


  Mrv1533004251505082D          

 28 31  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
    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
    4.6198    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    2.6578    0.0000 O   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
    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
  9 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2CNC3=NC(CC(CC1OS(O)(=O)=O)N23)C(O)C1=CC(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)

> <INCHI_KEY>
LHJPHMKIGRLKDR-UHFFFAOYSA-N

> <FORMULA>
C15H21N5O7S

> <MOLECULAR_WEIGHT>
415.42

> <EXACT_MASS>
415.11616921

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.412885439548596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{10-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1(11)-en-6-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-2.6511414859752964

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.729225860947192

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.420937578984307

> <JCHEM_PKA_STRONGEST_BASIC>
10.858393723100951

> <JCHEM_POLAR_SURFACE_AREA>
169.66

> <JCHEM_REFRACTIVITY>
94.28829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{10-[(2,6-dioxo-1,3-dihydropyrimidin-4-yl)(hydroxy)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  N   UNK     0       7.056   1.272   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.649   0.645   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.173  -0.819   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.633  -0.819   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.157   0.645   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.403   1.550   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.624   3.430   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.785   4.961   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.870   2.524   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.276   3.151   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.522   2.246   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.929   2.872   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      12.361   0.714   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      10.954   0.088   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.793  -1.444   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       9.709   0.993   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       0.182   3.430   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      -1.063   2.524   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      -2.309   1.619   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.969   3.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.158   1.279   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    2   13                                                  
CONECT   13   12    5    9                                                  
CONECT   14    7   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24    3   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₁₅H₂₁N₅O₇S

Average Mass

415.4200 Da

Monoisotopic Mass

415.11617 Da

IUPAC Name

{10-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1(11)-en-6-yl}oxidanesulfonic acid

Traditional Name

{10-[(2,6-dioxo-1,3-dihydropyrimidin-4-yl)(hydroxy)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(CC(CC1OS(O)(=O)=O)N23)C(O)C1=CC(=O)NC(=O)N1

InChI Identifier

InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)

InChI Key

LHJPHMKIGRLKDR-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
Umezakia natans	LOTUS Database	35616633

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
Pyrimidone
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Piperidine
Pyridine
Pyrimidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Imidazolidine
Organic sulfuric acid or derivatives
Heteroaromatic compound
Vinylogous amide
Urea
Secondary alcohol
Guanidine
Lactam
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboximidamide
Organic zwitterion
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic nitrogen compound
Aromatic alcohol
Organic salt
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.7	ALOGPS
logP	-2.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	10.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.29 m³·mol⁻¹	ChemAxon
Polarizability	39.41 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

45934427

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {10-[hydroxy(2-hydroxy-6-oxo-1h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid (NP0267475)

MOL for NP0267475 ({10-[hydroxy(2-hydroxy-6-oxo-1h-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 NP0267475 ({10-[hydroxy(2-hydroxy-6-oxo-1h-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 NP0267475 ({10-[hydroxy(2-hydroxy-6-oxo-1h-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 NP0267475 ({10-[hydroxy(2-hydroxy-6-oxo-1h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid)

PDB for NP0267475 ({10-[hydroxy(2-hydroxy-6-oxo-1h-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 NP0267475 ({10-[hydroxy(2-hydroxy-6-oxo-1h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid)

SMILES for NP0267475 ({10-[hydroxy(2-hydroxy-6-oxo-1h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid)

INCHI for NP0267475 ({10-[hydroxy(2-hydroxy-6-oxo-1h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid)

Structure for NP0267475 ({10-[hydroxy(2-hydroxy-6-oxo-1h-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 NP0267475 ({10-[hydroxy(2-hydroxy-6-oxo-1h-pyrimidin-4-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl}oxidanesulfonic acid)