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Showing NP-Card for 7,9-dimethyl-2-(methylimino)-3,8-dihydropurin-6-ol (NP0250008)

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Record Information
Version2.0
Created at2022-09-07 12:43:48 UTC
Updated at2022-09-07 12:43:48 UTC
NP-MRD IDNP0250008
Secondary Accession NumbersNone
Natural Product Identification
Common Name7,9-dimethyl-2-(methylimino)-3,8-dihydropurin-6-ol
Description 7,9-dimethyl-2-(methylimino)-3,8-dihydropurin-6-ol is found in Heterostemma brownii.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0250008 (7,9-dimethyl-2-(methylimino)-3,8-dihydropurin-6-ol)


  Mrv1652309072214432D          

 14 15  0  0  0  0            999 V2000
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for NP0250008 (7,9-dimethyl-2-(methylimino)-3,8-dihydropurin-6-ol)

     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.4582   -0.3019   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    0.5767   -0.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    0.1708   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -1.1252   -0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -1.5114   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -2.8429   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -0.6014   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    0.7340   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194    1.0750   -0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    1.4792    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184    2.9074    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960    0.6109   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.7165   -0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -1.9732    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989    0.2630   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -1.2125   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -0.6161    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -3.5221    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    2.1158    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    3.4325   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    3.1856    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    3.1690    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    0.8241    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    0.7068   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -2.7282    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   -1.7973    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -2.3022   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  9  1  0
  9  8  1  0
  8  7  2  0
  7 13  1  0
 13 14  1  0
 13 12  1  0
 12 10  1  0
 10 11  1  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  4  3  1  0
 10  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  9 19  1  0
 14 25  1  0
 14 26  1  0
 14 27  1  0
 12 23  1  0
 12 24  1  0
 11 20  1  0
 11 21  1  0
 11 22  1  0
  6 18  1  0
M  END
Download

3D SDF for NP0250008 (7,9-dimethyl-2-(methylimino)-3,8-dihydropurin-6-ol)


  Mrv1652309072214432D          

 14 15  0  0  0  0            999 V2000
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250008

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN=C1NC2=C(N(C)CN2C)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N5O/c1-9-8-10-6-5(7(14)11-8)12(2)4-13(6)3/h4H2,1-3H3,(H2,9,10,11,14)

> <INCHI_KEY>
PNAKOPAZUOVNMB-UHFFFAOYSA-N

> <FORMULA>
C8H13N5O

> <MOLECULAR_WEIGHT>
195.226

> <EXACT_MASS>
195.112010059

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.42327822289339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,9-dimethyl-2-(methylimino)-3,7,8,9-tetrahydro-2H-purin-6-ol

> <JCHEM_LOGP>
0.11057544166666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.842330643949357

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.757129094779877

> <JCHEM_PKA_STRONGEST_BASIC>
3.052859452723825

> <JCHEM_POLAR_SURFACE_AREA>
63.46000000000001

> <JCHEM_REFRACTIVITY>
62.9848

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7,9-dimethyl-2-(methylimino)-3,8-dihydropurin-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0250008 (7,9-dimethyl-2-(methylimino)-3,8-dihydropurin-6-ol)

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PDB for NP0250008 (7,9-dimethyl-2-(methylimino)-3,8-dihydropurin-6-ol)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.591   4.383   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.258   2.073   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0250008 (7,9-dimethyl-2-(methylimino)-3,8-dihydropurin-6-ol)
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SMILES for NP0250008 (7,9-dimethyl-2-(methylimino)-3,8-dihydropurin-6-ol)
CN=C1NC2=C(N(C)CN2C)C(O)=N1
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INCHI for NP0250008 (7,9-dimethyl-2-(methylimino)-3,8-dihydropurin-6-ol)
InChI=1S/C8H13N5O/c1-9-8-10-6-5(7(14)11-8)12(2)4-13(6)3/h4H2,1-3H3,(H2,9,10,11,14)
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H13N5O
Average Mass195.2260 Da
Monoisotopic Mass195.11201 Da
IUPAC Name7,9-dimethyl-2-(methylimino)-3,7,8,9-tetrahydro-2H-purin-6-ol
Traditional Name7,9-dimethyl-2-(methylimino)-3,8-dihydropurin-6-ol
CAS Registry NumberNot Available
SMILES
CN=C1NC2=C(N(C)CN2C)C(O)=N1
InChI Identifier
InChI=1S/C8H13N5O/c1-9-8-10-6-5(7(14)11-8)12(2)4-13(6)3/h4H2,1-3H3,(H2,9,10,11,14)
InChI KeyPNAKOPAZUOVNMB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Heterostemma browniiLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.11ChemAxon
pKa (Strongest Acidic)7.76ChemAxon
pKa (Strongest Basic)3.05ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity62.98 m³·mol⁻¹ChemAxon
Polarizability20.42 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]