NP-MRD: Showing NP-Card for 2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin (NP0091938)

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Record Information

Version

2.0

Created at

2022-05-11 18:52:35 UTC

Updated at

2022-05-11 18:52:35 UTC

NP-MRD ID

NP0091938

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin

Description

2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin, also known as 2-amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydro-4(1H)-pteridinone, belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. 2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin is a strong basic compound (based on its pKa). Pterins also function as cofactors in enzyme catalysis (Wikipedia). Pterin is a heterocyclic compound composed of a pyrazine ring and a pyrimidine ring with Several tautomers; the pyrimidine ring has a carbonyl oxygen and an amino group.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -5.6299    0.4419   -0.9750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    0.5337   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899   -0.5927   -0.6440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -0.5090   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    0.6935   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666    1.8367   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    2.9465   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    1.7081   -0.6354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    0.7920   -0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239    2.0478    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -0.4170   -0.0171 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0511   -0.8296   -1.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -0.3526    0.8707 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3918   -1.7257    0.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    0.4809    0.3887 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7965    1.8203    0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    0.2308    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    0.9261    0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -1.5957    0.4811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5904   -2.7510    0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -1.6825   -0.3087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -2.8233   -0.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753    1.0738   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594   -0.2338   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705    2.5712   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.4479   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -0.9813   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -0.1938    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987   -1.8105   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818    0.0946   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273    2.2927   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    0.5256    2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -0.8446    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    1.7483    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -1.3882    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -3.4756    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -3.0055   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
 21  4  1  0
  1 23  1  0
  1 24  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  1
 14 29  1  0
 15 30  1  6
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  1
 20 36  1  0
 22 37  1  0
  8 25  1  0
M  END


  Mrv0541 02241203472D          

 22 23  0  0  0  0            999 V2000
   10.8344  -10.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8344  -10.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496   -9.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1249   -9.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496  -11.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1249  -11.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591  -10.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496   -8.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097  -10.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1249   -8.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591  -10.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496  -12.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097  -10.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841  -10.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6717   -9.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9741  -11.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6947  -11.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4967   -9.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4967  -10.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3219   -9.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841   -8.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7343   -8.5778    0.0000 O   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
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0091938

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC2=C(N(O)C(O)(C(O)C(O)CO)C(O)N2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H3,10,11,12,18)

> <INCHI_KEY>
XWORXFNMQCQKKK-UHFFFAOYSA-N

> <FORMULA>
C9H15N5O8

> <MOLECULAR_WEIGHT>
321.2441

> <EXACT_MASS>
321.092062481

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
27.745639241238525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-3,4,5,6,7,8-hexahydropteridin-4-one

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-4.685639903999999

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.04784483547314

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.165012945732348

> <JCHEM_PKA_STRONGEST_BASIC>
3.164627259390615

> <JCHEM_POLAR_SURFACE_AREA>
215.57

> <JCHEM_REFRACTIVITY>
76.20349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-3,7-dihydropteridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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  C   UNK     0      20.224 -18.682   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.224 -20.212   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      21.559 -17.912   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      18.900 -17.912   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      21.559 -20.982   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      18.900 -20.982   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      22.884 -18.682   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.559 -16.371   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      17.565 -18.682   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      18.900 -16.371   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.884 -20.211   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.559 -22.522   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.565 -20.212   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.424 -18.682   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.654 -17.347   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      24.218 -20.982   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      16.230 -20.982   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      25.194 -17.347   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      25.194 -20.006   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      26.734 -17.347   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.424 -16.012   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      27.504 -16.012   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11   12                                                  
CONECT    6    2   13                                                       
CONECT    7    3   14   15   11                                             
CONECT    8    3                                                            
CONECT    9    4   13                                                       
CONECT   10    4                                                            
CONECT   11    5   16    7                                                  
CONECT   12    5                                                            
CONECT   13    6   17    9                                                  
CONECT   14    7   18   19                                                  
CONECT   15    7                                                            
CONECT   16   11                                                            
CONECT   17   13                                                            
CONECT   18   14   20   21                                                  
CONECT   19   14                                                            
CONECT   20   18   22                                                       
CONECT   21   18                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Value	Source
2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypteridine	ChEBI
2-Amino-4-oxo-4-alpha-hydroxy-6-(1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin	ChEBI
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-tri-hydroxypropyl)-5,6,7,8-tetrahydroxypterin	ChEBI
2-Amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydro-4(1H)-pteridinone	ChEBI
2-Amino-4-oxo-4-a-hydroxy-6-(1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin	Generator
2-Amino-4-oxo-4-α-hydroxy-6-(1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin	Generator
2-Amino-4-oxo-4-a-hydroxy-6-(erythro-1',2',3'-tri-hydroxypropyl)-5,6,7,8-tetrahydroxypterin	Generator
2-Amino-4-oxo-4-α-hydroxy-6-(erythro-1',2',3'-tri-hydroxypropyl)-5,6,7,8-tetrahydroxypterin	Generator
2-Amino-4-oxo-4-a-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin	Generator
2-Amino-4-oxo-4-α-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin	Generator

Chemical Formula

C₉H₁₅N₅O₈

Average Mass

321.2441 Da

Monoisotopic Mass

321.09206 Da

IUPAC Name

2-amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-3,4,5,6,7,8-hexahydropteridin-4-one

Traditional Name

2-amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-3,7-dihydropteridin-4-one

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(N(O)C(O)(C(O)C(O)CO)C(O)N2O)C(=O)N1

InChI Identifier

InChI=1S/C9H15N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H3,10,11,12,18)

InChI Key

XWORXFNMQCQKKK-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Biopterins and derivatives

Alternative Parents

Substituents

Biopterin
Aminopyrimidine
Pyrimidone
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Secondary alcohol
Alkanolamine
Azacycle
N-organohydroxylamine
Polyol
Organic oxide
Alcohol
Primary amine
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
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	-2.2	ALOGPS
logP	-4.7	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	10.17	ChemAxon
pKa (Strongest Basic)	3.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	215.57 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	76.2 m³·mol⁻¹	ChemAxon
Polarizability	27.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0012143

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028800

KNApSAcK ID

Not Available

Chemspider ID

389495

KEGG Compound ID

C05252

BioCyc ID

2-AMINO-4-OXO-4-ALPHA-HYDROXY-

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440597

PDB ID

Not Available

ChEBI ID

28155

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin (NP0091938)

MOL for NP0091938 (2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin)

3D MOL for NP0091938 (2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin)

3D SDF for NP0091938 (2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin)

3D-SDF for NP0091938 (2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin)

PDB for NP0091938 (2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin)

3D PDB for NP0091938 (2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin)

SMILES for NP0091938 (2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin)

INCHI for NP0091938 (2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin)

Structure for NP0091938 (2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin)

3D Structure for NP0091938 (2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin)