NP-MRD: Showing NP-Card for 6-Biopterin-1′-2′-disulfate (NP0353345)

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Record Information

Version

2.0

Created at

2026-02-20 12:46:11 UTC

Updated at

2026-02-20 16:01:15 UTC

NP-MRD ID

NP0353345

Natural Product DOI

https://doi.org/10.57994/7813

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-Biopterin-1′-2′-disulfate

Description

6-Biopterin-1′-2′-disulfate was first documented in 2020 (PMID: 33030894).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212309582D          

 25 26  0  0  1  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   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
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  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
  6  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  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 15  1  0  0  0  0
  3 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0353345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)C1=NC2=C(N=C1)N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O9S2/c1-3(22-24(16,17)18)6(23-25(19,20)21)4-2-11-7-5(12-4)8(15)14-9(10)13-7/h2-3,6H,1H3,(H,16,17,18)(H,19,20,21)(H3,10,11,13,14,15)/t3-,6-/m0/s1

> <INCHI_KEY>
IDPNOXFZJYIENF-DZSWIPIPSA-N

> <FORMULA>
C9H11N5O9S2

> <MOLECULAR_WEIGHT>
397.33

> <EXACT_MASS>
396.999819302

$$$$

HEADER    PROTEIN                                 21-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-23         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -4.001  -0.770   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      -2.461  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.541  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      -4.001  -6.930   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0      -4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.541  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.461  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13    9                                                            
CONECT   14    7   15                                                       
CONECT   15   14    4                                                       
CONECT   16    3   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21    2   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉H₁₁N₅O₉S₂

Average Mass

397.3300 Da

Monoisotopic Mass

396.99982 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)C1=NC2=C(N=C1)N=C(N)NC2=O

InChI Identifier

InChI=1S/C9H11N5O9S2/c1-3(22-24(16,17)18)6(23-25(19,20)21)4-2-11-7-5(12-4)8(15)14-9(10)13-7/h2-3,6H,1H3,(H,16,17,18)(H,19,20,21)(H3,10,11,13,14,15)/t3-,6-/m0/s1

InChI Key

IDPNOXFZJYIENF-DZSWIPIPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.0, Deuterium oxide, simulated)	[email protected]	Not Available	Not Available	2026-02-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0, Deuterium oxide, simulated)	[email protected]	Not Available	Not Available	2026-02-20	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Cnemidocarpa irene		Not Available

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

Showing NP-Card for 6-Biopterin-1′-2′-disulfate (NP0353345)

MOL for NP0353345 (6-Biopterin-1′-2′-disulfate)

3D MOL for NP0353345 (6-Biopterin-1′-2′-disulfate)

3D SDF for NP0353345 (6-Biopterin-1′-2′-disulfate)

3D-SDF for NP0353345 (6-Biopterin-1′-2′-disulfate)

PDB for NP0353345 (6-Biopterin-1′-2′-disulfate)

3D PDB for NP0353345 (6-Biopterin-1′-2′-disulfate)

SMILES for NP0353345 (6-Biopterin-1′-2′-disulfate)

INCHI for NP0353345 (6-Biopterin-1′-2′-disulfate)

Structure for NP0353345 (6-Biopterin-1′-2′-disulfate)

3D Structure for NP0353345 (6-Biopterin-1′-2′-disulfate)