NP-MRD: Showing NP-Card for 2,6-diamino-4-hydroxy-5-formamidopyrimidine (NP0339794)

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Record Information

Version

2.0

Created at

2024-09-11 23:35:23 UTC

Updated at

2024-09-11 23:35:23 UTC

NP-MRD ID

NP0339794

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,6-diamino-4-hydroxy-5-formamidopyrimidine

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1533005141521382D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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
  5  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 11  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  RAD  1  10   2
M  END
> <DATABASE_ID>
NP0339794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC(=O)[C-](NC=O)C(N)=[N+]1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1H,6H2,(H,8,11)(H2,7,10,12)

> <INCHI_KEY>
BKXIMINDJGDBPF-UHFFFAOYSA-N

> <FORMULA>
C5H6N5O2

> <MOLECULAR_WEIGHT>
168.136

> <EXACT_MASS>
168.052149453

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.53673063890945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-diamino-5-formamido-4-oxo-4,5-dihydro-1λ⁵-pyrimidin-1-ylium-5-id-1-yl

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-4.250849688542612

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.931437820955706

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.224856293508445

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0473362224109484

> <JCHEM_POLAR_SURFACE_AREA>
122.92999999999999

> <JCHEM_REFRACTIVITY>
38.6625

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diamino-5-formamido-4-oxo-5H-1λ⁵-pyrimidin-1-ylium-5-id-1-yl

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C-1
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+1
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12    4                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅H₆N₅O₂

Average Mass

168.1360 Da

Monoisotopic Mass

168.05215 Da

IUPAC Name

2,6-diamino-5-formamido-4-oxo-4,5-dihydro-1λ⁵-pyrimidin-1-ylium-5-id-1-yl

Traditional Name

2,6-diamino-5-formamido-4-oxo-5H-1λ⁵-pyrimidin-1-ylium-5-id-1-yl

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)[C-](NC=O)C(N)=[N+]1

InChI Identifier

InChI=1S/C5H6N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1H,6H2,(H,8,11)(H2,7,10,12)

InChI Key

BKXIMINDJGDBPF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-arylamides

Direct Parent

N-arylamides

Alternative Parents

Substituents

N-arylamide
Aminopyrimidine
Pyrimidone
Pyrimidine
Imidolactam
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Amine
Carbonyl group
Organic zwitterion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-13317 )

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	-0.57	ALOGPS
logP	-4.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.93 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.66 m³·mol⁻¹	ChemAxon
Polarizability	14.54 Å³	ChemAxon
Number of Rings	1	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

FDB030305

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2,6-diamino-4-hydroxy-5-formamidopyrimidine (NP0339794)

MOL for NP0339794 (2,6-diamino-4-hydroxy-5-formamidopyrimidine)

3D MOL for NP0339794 (2,6-diamino-4-hydroxy-5-formamidopyrimidine)

3D SDF for NP0339794 (2,6-diamino-4-hydroxy-5-formamidopyrimidine)

3D-SDF for NP0339794 (2,6-diamino-4-hydroxy-5-formamidopyrimidine)

PDB for NP0339794 (2,6-diamino-4-hydroxy-5-formamidopyrimidine)

3D PDB for NP0339794 (2,6-diamino-4-hydroxy-5-formamidopyrimidine)

SMILES for NP0339794 (2,6-diamino-4-hydroxy-5-formamidopyrimidine)

INCHI for NP0339794 (2,6-diamino-4-hydroxy-5-formamidopyrimidine)

Structure for NP0339794 (2,6-diamino-4-hydroxy-5-formamidopyrimidine)

3D Structure for NP0339794 (2,6-diamino-4-hydroxy-5-formamidopyrimidine)