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Showing NP-Card for 2,4-Diamino-5,6-dihydroxypyrimidine (NP0047843)

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Record Information
Version2.0
Created at2022-03-17 20:46:52 UTC
Updated at2022-03-17 20:46:52 UTC
NP-MRD IDNP0047843
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4-Diamino-5,6-dihydroxypyrimidine
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047843 (2,4-Diamino-5,6-dihydroxypyrimidine)


  Mrv0541 02241207562D          

 20 20  0  0  0  0            999 V2000
   -1.6256    1.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890    1.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710    1.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -0.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -1.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    1.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    1.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    1.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -0.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -1.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 16 17  1  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
M  END
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3D MOL for NP0047843 (2,4-Diamino-5,6-dihydroxypyrimidine)

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3D SDF for NP0047843 (2,4-Diamino-5,6-dihydroxypyrimidine)

  Mrv0541 02241207562D          

 20 20  0  0  0  0            999 V2000
   -1.6256    1.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890    1.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710    1.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -0.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -1.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    1.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    1.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    1.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -0.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -1.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 16 17  1  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
M  END
> <DATABASE_ID>
NP0047843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC(=O)C(O)=C(N)N1.NC1=NC(O)=C(O)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/2C4H6N4O2/c2*5-2-1(9)3(10)8-4(6)7-2/h2*9H,(H5,5,6,7,8,10)

> <INCHI_KEY>
IYLIKMWNAWRQPO-UHFFFAOYSA-N

> <FORMULA>
C8H12N8O4

> <MOLECULAR_WEIGHT>
284.2321

> <EXACT_MASS>
284.098150912

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.354291608915478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-diamino-5-hydroxy-1,4-dihydropyrimidin-4-one; diaminopyrimidine-4,5-diol

> <JCHEM_LOGP>
-0.34754601333333324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.169794786171167

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.423631001058498

> <JCHEM_PKA_STRONGEST_BASIC>
3.5182443950324807

> <JCHEM_POLAR_SURFACE_AREA>
118.28

> <JCHEM_REFRACTIVITY>
36.6579

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diamino-5-hydroxy-1H-pyrimidin-4-one; divicine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0047843 (2,4-Diamino-5,6-dihydroxypyrimidine)
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PDB for NP0047843 (2,4-Diamino-5,6-dihydroxypyrimidine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -3.034   2.275   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.400   1.516   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.766   2.275   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.980   1.516   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -8.346   2.275   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -3.034  -0.757   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.400   0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.766  -0.757   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.766  -2.275   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -6.980   0.001   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       8.346   2.275   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.980   1.516   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.614   2.275   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.400   1.516   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.034   2.275   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       8.346  -0.757   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.980   0.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.614  -0.757   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.614  -2.275   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       4.400   0.001   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    2    6    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    4    8                                                       
CONECT   11   12                                                            
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   14   18                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

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3D PDB for NP0047843 (2,4-Diamino-5,6-dihydroxypyrimidine)
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SMILES for NP0047843 (2,4-Diamino-5,6-dihydroxypyrimidine)
NC1=NC(=O)C(O)=C(N)N1.NC1=NC(O)=C(O)C(N)=N1
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INCHI for NP0047843 (2,4-Diamino-5,6-dihydroxypyrimidine)
InChI=1S/2C4H6N4O2/c2*5-2-1(9)3(10)8-4(6)7-2/h2*9H,(H5,5,6,7,8,10)
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H12N8O4
Average Mass284.2321 Da
Monoisotopic Mass284.09815 Da
IUPAC Name2,6-diamino-5-hydroxy-1,4-dihydropyrimidin-4-one; diaminopyrimidine-4,5-diol
Traditional Name2,6-diamino-5-hydroxy-1H-pyrimidin-4-one; divicine
CAS Registry Number60337-65-7
SMILES
NC1=NC(=O)C(O)=C(N)N1.NC1=NC(O)=C(O)C(N)=N1
InChI Identifier
InChI=1S/2C4H6N4O2/c2*5-2-1(9)3(10)8-4(6)7-2/h2*9H,(H5,5,6,7,8,10)
InChI KeyIYLIKMWNAWRQPO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Vicia fabaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazines  
Sub ClassPyrimidines and pyrimidine derivatives  
Direct ParentHydroxypyrimidines  
Alternative Parents
Substituents
  • Aminopyrimidine
    • 

  • Pyrimidone
    • 

  • Hydroxypyrimidine
    • 

  • Hydropyrimidine
    • 

  • Vinylogous amide
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Organopnictogen compound
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkNot Available
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-0.35ChemAxon
pKa (Strongest Acidic)8.42ChemAxon
pKa (Strongest Basic)3.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118.28 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.66 m³·mol⁻¹ChemAxon
Polarizability12.35 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 IDFDB012328  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available