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Showing NP-Card for 2-methoxy-3h-purin-6-amine (NP0323805)

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Record Information
Version2.0
Created at2022-09-12 03:28:14 UTC
Updated at2022-09-12 03:28:15 UTC
NP-MRD IDNP0323805
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methoxy-3h-purin-6-amine
Description2-Methoxyadenine belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on 2-methoxyadenine.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0323805 (2-methoxy-3h-purin-6-amine)


  Mrv1652309122205282D          

 12 13  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 O   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 N   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
    1.1387    0.8555    0.0000 N   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    2.1904    0.0000 N   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
Download

3D MOL for NP0323805 (2-methoxy-3h-purin-6-amine)

     RDKit          3D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.3954   -0.1352    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.0152   -0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -0.6091   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541    0.5639    0.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    0.9758    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    2.2255    1.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    0.2095   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    0.2905   -0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -0.8142   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -1.6254   -0.9970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -1.0731   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -1.3953   -0.6924 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -0.2808    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996    0.9285   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -0.2975   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    3.0953    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    2.2443    2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -0.9925   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -2.2950   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  3  1  0
 11  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
 12 19  1  0
M  END
Download

3D SDF for NP0323805 (2-methoxy-3h-purin-6-amine)


  Mrv1652309122205282D          

 12 13  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 O   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 N   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
    1.1387    0.8555    0.0000 N   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    2.1904    0.0000 N   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323805

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=NC(N)=C2N=CN=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5O/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11)

> <INCHI_KEY>
TUDKBZAMOFJOSO-UHFFFAOYSA-N

> <FORMULA>
C6H7N5O

> <MOLECULAR_WEIGHT>
165.156

> <EXACT_MASS>
165.065059865

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.512649644959902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-3H-purin-6-amine

> <JCHEM_LOGP>
-0.14051815977484733

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.25044725502314

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4606831038592083

> <JCHEM_PKA_STRONGEST_BASIC>
0.9174749146729854

> <JCHEM_POLAR_SURFACE_AREA>
89.71000000000001

> <JCHEM_REFRACTIVITY>
42.535799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-3H-purin-6-amine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0323805 (2-methoxy-3h-purin-6-amine)

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PDB for NP0323805 (2-methoxy-3h-purin-6-amine)
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       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+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  N   UNK     0       4.924  -0.237   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11    3                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0323805 (2-methoxy-3h-purin-6-amine)
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SMILES for NP0323805 (2-methoxy-3h-purin-6-amine)
COC1=NC(N)=C2N=CN=C2N1
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INCHI for NP0323805 (2-methoxy-3h-purin-6-amine)
InChI=1S/C6H7N5O/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11)
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H7N5O
Average Mass165.1560 Da
Monoisotopic Mass165.06506 Da
IUPAC Name2-methoxy-3H-purin-6-amine
Traditional Name2-methoxy-3H-purin-6-amine
CAS Registry NumberNot Available
SMILES
COC1=NC(N)=C2N=CN=C2N1
InChI Identifier
InChI=1S/C6H7N5O/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11)
InChI KeyTUDKBZAMOFJOSO-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassImidazopyrimidines  
Sub ClassPurines and purine derivatives  
Direct Parent6-aminopurines  
Alternative Parents
Substituents
  • 6-aminopurine
    • 

  • Alkyl aryl ether
    • 

  • Aminopyrimidine
    • 

  • Imidolactam
    • 

  • Pyrimidine
    • 

  • Heteroaromatic compound
    • 

  • Azole
    • 

  • Imidazole
    • 

  • Azacycle
    • 

  • Ether
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Primary amine
    • 

  • Hydrocarbon derivative
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP-0.14ChemAxon
pKa (Strongest Acidic)2.46ChemAxon
pKa (Strongest Basic)0.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.71 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.54 m³·mol⁻¹ChemAxon
Polarizability15.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4366058  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5194506  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]