NP-MRD: Showing NP-Card for Aphrocallistin (NP0081403)

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Record Information

Version

2.0

Created at

2022-04-29 02:22:45 UTC

Updated at

2022-04-29 02:22:45 UTC

NP-MRD ID

NP0081403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aphrocallistin

Description

N-[2-(3,5-dibromo-4-{3-[(3-methyl-3H-purin-6-yl)amino]propoxy}phenyl)ethyl]-N-methylacetamide belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Aphrocallistin is found in Aphrocallistes beatrix. N-[2-(3,5-dibromo-4-{3-[(3-methyl-3H-purin-6-yl)amino]propoxy}phenyl)ethyl]-N-methylacetamide is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161501532D          

 30 32  0  0  0  0            999 V2000
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587   -6.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -6.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -5.5020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  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
 15 24  2  0  0  0  0
 20 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  5 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    7.1853   -1.4315    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -0.2525    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8438   -0.0199   -0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523    0.5736   -0.5080 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184    1.7564   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    0.3045   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    1.0105    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    0.7505    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.3491    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -0.5814    1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -2.0824    2.9646 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    0.2361    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -0.0747    1.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -0.9674    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -0.6217   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.6601   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -1.8371   -0.8323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -0.7801   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    0.4592   -1.2660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466    1.4501   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6967    1.3221   -0.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397    2.4401   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0388    0.1136   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1804   -0.3727    0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9522   -1.6566    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6963   -2.0233    0.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694   -0.9745   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    1.3235    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    2.5395   -0.1423 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    1.5675    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654   -2.0760    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723   -1.1632    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0567   -2.1232    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349    1.7284   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366    2.6917   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1023    1.7694   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098   -0.7876   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    0.7214   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146    0.7390    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    2.1098    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -1.0112    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238   -2.0166    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -1.0425    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -0.4646   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    0.3545   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.6185   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.2707   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127   -2.7498   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    2.4303   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5932    3.0077    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6804    2.0957   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4080    3.1694   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7137   -2.2924    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    2.4304   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 27  2  0
 27 26  1  0
 26 25  2  0
 25 24  1  0
 24 23  2  0
 23 21  1  0
 21 22  1  0
 21 20  1  0
 20 19  2  0
 12 28  1  0
 28 29  1  0
 28 30  2  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 30  8  1  0
 19 18  1  0
 23 27  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 25 53  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 20 49  1  0
 30 54  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END


  Mrv1533004161501532D          

 30 32  0  0  0  0            999 V2000
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587   -6.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -6.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -5.5020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  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
 15 24  2  0  0  0  0
 20 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  5 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(CCC1=CC(Br)=C(OCCCNC2=C3N=CN=C3N(C)C=N2)C(Br)=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24Br2N6O2/c1-13(29)27(2)7-5-14-9-15(21)18(16(22)10-14)30-8-4-6-23-19-17-20(25-11-24-17)28(3)12-26-19/h9-12,23H,4-8H2,1-3H3

> <INCHI_KEY>
ONIZXWNHLRRDOK-UHFFFAOYSA-N

> <FORMULA>
C20H24Br2N6O2

> <MOLECULAR_WEIGHT>
540.26

> <EXACT_MASS>
538.03275

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
49.27736281171921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(3,5-dibromo-4-{3-[(3-methyl-3H-purin-6-yl)amino]propoxy}phenyl)ethyl]-N-methylacetamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.692834323333334

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.479519562005887

> <JCHEM_PKA_STRONGEST_BASIC>
2.834873106380822

> <JCHEM_POLAR_SURFACE_AREA>
85.16999999999999

> <JCHEM_REFRACTIVITY>
125.2215

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(3,5-dibromo-4-{3-[(3-methylpurin-6-yl)amino]propoxy}phenyl)ethyl]-N-methylacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.001 -10.010   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0       1.334  -5.390   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      12.003  -6.930   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      13.337  -9.240   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      11.683 -11.516   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      10.151 -11.677   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.525 -10.270   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26 Br   UNK     0       4.001 -10.010   0.000  0.00  0.00          Br+0
HETATM   27  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   15   20                                                  
CONECT   25    9   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    5                                                       
CONECT   28    2   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄Br₂N₆O₂

Average Mass

540.2600 Da

Monoisotopic Mass

538.03275 Da

IUPAC Name

N-[2-(3,5-dibromo-4-{3-[(3-methyl-3H-purin-6-yl)amino]propoxy}phenyl)ethyl]-N-methylacetamide

Traditional Name

N-[2-(3,5-dibromo-4-{3-[(3-methylpurin-6-yl)amino]propoxy}phenyl)ethyl]-N-methylacetamide

CAS Registry Number

Not Available

SMILES

CN(CCC1=CC(Br)=C(OCCCNC2=C3N=CN=C3N(C)C=N2)C(Br)=C1)C(C)=O

InChI Identifier

InChI=1S/C20H24Br2N6O2/c1-13(29)27(2)7-5-14-9-15(21)18(16(22)10-14)30-8-4-6-23-19-17-20(25-11-24-17)28(3)12-26-19/h9-12,23H,4-8H2,1-3H3

InChI Key

ONIZXWNHLRRDOK-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aphrocallistes beatrix	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-alkylaminopurines

Alternative Parents

Substituents

6-alkylaminopurine
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aminopyrimidine
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Imidolactam
Heteroaromatic compound
Acetamide
Tertiary carboxylic acid amide
Azole
Imidazole
Carboxamide group
Azacycle
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organohalogen compound
Organobromide
Organonitrogen compound
Organic nitrogen compound
Amine
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	3.21	ALOGPS
logP	2.69	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	16.48	ChemAxon
pKa (Strongest Basic)	2.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.17 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	125.22 m³·mol⁻¹	ChemAxon
Polarizability	49.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

25168594

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Aphrocallistin (NP0081403)

MOL for NP0081403 (Aphrocallistin)

3D MOL for NP0081403 (Aphrocallistin)

3D SDF for NP0081403 (Aphrocallistin)

3D-SDF for NP0081403 (Aphrocallistin)

PDB for NP0081403 (Aphrocallistin)

3D PDB for NP0081403 (Aphrocallistin)

SMILES for NP0081403 (Aphrocallistin)

INCHI for NP0081403 (Aphrocallistin)

Structure for NP0081403 (Aphrocallistin)

3D Structure for NP0081403 (Aphrocallistin)