NP-MRD: Showing NP-Card for 2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate (NP0334418)

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Record Information

Version

2.0

Created at

2024-09-09 23:34:52 UTC

Updated at

2024-09-09 23:34:52 UTC

NP-MRD ID

NP0334418

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate

Description

NULL

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252302072D          

 17 18  0  0  0  0            999 V2000
   -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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   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
    2.1434   -1.2375    0.0000 C   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
    1.4289   -1.6500    0.0000 N   0  0  0  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
    1.4289   -2.4750    0.0000 O   0  0  0  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
    3.6829    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 S   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
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334418

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ON1C(=O)C(OS(O)(=O)=O)OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1/C8H7NO7S/c10-7-8(16-17(12,13)14)15-6-4-2-1-3-5(6)9(7)11/h1-4,8,11H,(H,12,13,14)

> <INCHI_KEY>
GNPNIYVSUDXFAF-UHFFFAOYNA-N

> <FORMULA>
C8H7NO7S

> <MOLECULAR_WEIGHT>
261.2

> <EXACT_MASS>
260.994322743

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.61408422073976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-hydroxy-3-oxo-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid

> <JCHEM_LOGP>
0.15806829699999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.896200753179541

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3010870360212046

> <JCHEM_PKA_STRONGEST_BASIC>
-5.095571134476963

> <JCHEM_POLAR_SURFACE_AREA>
113.37

> <JCHEM_REFRACTIVITY>
51.9991

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4-hydroxy-3-oxo-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.875   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.795   1.540   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       5.335   1.540   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    9                                                  
CONECT    6    4    5   15                                                  
CONECT    7    8    9   10                                                  
CONECT    8    7   15   16                                                  
CONECT    9    5    7   11                                                  
CONECT   10    7                                                            
CONECT   11    9                                                            
CONECT   12   17                                                            
CONECT   13   17                                                            
CONECT   14   17                                                            
CONECT   15    6    8                                                       
CONECT   16    8   17                                                       
CONECT   17   12   13   14   16                                             
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

View in JSmol

Synonyms

Value	Source
2,4-Dihydroxy-1,4-benzoxazin-3-one sulfuric acid	Generator
2,4-Dihydroxy-1,4-benzoxazin-3-one sulphate	Generator
2,4-Dihydroxy-1,4-benzoxazin-3-one sulphuric acid	Generator

Chemical Formula

C₈H₇NO₇S

Average Mass

261.2000 Da

Monoisotopic Mass

260.99432 Da

IUPAC Name

(4-hydroxy-3-oxo-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid

Traditional Name

(4-hydroxy-3-oxo-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

ON1C(=O)C(OS(O)(=O)=O)OC2=CC=CC=C12

InChI Identifier

InChI=1/C8H7NO7S/c10-7-8(16-17(12,13)14)15-6-4-2-1-3-5(6)9(7)11/h1-4,8,11H,(H,12,13,14)

InChI Key

GNPNIYVSUDXFAF-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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
logP	0.16	ChemAxon
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52 m³·mol⁻¹	ChemAxon
Polarizability	21.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

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

Showing NP-Card for 2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate (NP0334418)

MOL for NP0334418 (2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate)

3D MOL for NP0334418 (2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate)

3D SDF for NP0334418 (2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate)

3D-SDF for NP0334418 (2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate)

PDB for NP0334418 (2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate)

3D PDB for NP0334418 (2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate)

SMILES for NP0334418 (2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate)

INCHI for NP0334418 (2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate)

Structure for NP0334418 (2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate)

3D Structure for NP0334418 (2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate)