NP-MRD: Showing NP-Card for 3-Methyl-6-biopterin-2′-sulfate (NP0353346)

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Record Information

Version

2.0

Created at

2026-02-20 12:49:04 UTC

Updated at

2026-02-20 16:01:15 UTC

NP-MRD ID

NP0353346

Natural Product DOI

https://doi.org/10.57994/7814

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Methyl-6-biopterin-2′-sulfate

Description

3-Methyl-6-biopterin-2′-sulfate was first documented in 2020 (PMID: 33030894).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212310012D          

 22 23  0  0  1  0            999 V2000
   -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 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  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
   -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
    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
    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
    2.8579   -0.0000    0.0000 N   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
    2.8579   -1.6500    0.0000 C   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  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0353346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](OS(O)(=O)=O)[C@H](O)C1=NC2=C(N=C1)N=C(N)N(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O6S/c1-4(21-22(18,19)20)7(16)5-3-12-8-6(13-5)9(17)15(2)10(11)14-8/h3-4,7,16H,1-2H3,(H2,11,12,14)(H,18,19,20)/t4-,7-/m0/s1

> <INCHI_KEY>
DIDMUMRUNHHINN-FFWSUHOLSA-N

> <FORMULA>
C10H13N5O6S

> <MOLECULAR_WEIGHT>
331.3

> <EXACT_MASS>
331.058654333

$$$$

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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0      -6.668  -2.310   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0      -8.002  -1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -7.438  -3.644   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -5.898  -0.976   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+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  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₁₃N₅O₆S

Average Mass

331.3000 Da

Monoisotopic Mass

331.05865 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](OS(O)(=O)=O)[C@H](O)C1=NC2=C(N=C1)N=C(N)N(C)C2=O

InChI Identifier

InChI=1S/C10H13N5O6S/c1-4(21-22(18,19)20)7(16)5-3-12-8-6(13-5)9(17)15(2)10(11)14-8/h3-4,7,16H,1-2H3,(H2,11,12,14)(H,18,19,20)/t4-,7-/m0/s1

InChI Key

DIDMUMRUNHHINN-FFWSUHOLSA-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 3-Methyl-6-biopterin-2′-sulfate (NP0353346)

MOL for NP0353346 (3-Methyl-6-biopterin-2′-sulfate)

3D MOL for NP0353346 (3-Methyl-6-biopterin-2′-sulfate)

3D SDF for NP0353346 (3-Methyl-6-biopterin-2′-sulfate)

3D-SDF for NP0353346 (3-Methyl-6-biopterin-2′-sulfate)

PDB for NP0353346 (3-Methyl-6-biopterin-2′-sulfate)

3D PDB for NP0353346 (3-Methyl-6-biopterin-2′-sulfate)

SMILES for NP0353346 (3-Methyl-6-biopterin-2′-sulfate)

INCHI for NP0353346 (3-Methyl-6-biopterin-2′-sulfate)

Structure for NP0353346 (3-Methyl-6-biopterin-2′-sulfate)

3D Structure for NP0353346 (3-Methyl-6-biopterin-2′-sulfate)