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Showing NP-Card for 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate (NP0339795)

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Record Information
Version2.0
Created at2024-09-11 23:35:37 UTC
Updated at2024-09-11 23:35:37 UTC
NP-MRD IDNP0339795
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339795 (2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate)


  Mrv1533005141521382D          

 16 16  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    2.7532    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    3.5602    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3405    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545    2.5817    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  CHG  3   8  -1  10  -1  15  -1
M  END
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3D MOL for NP0339795 (2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate)

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3D SDF for NP0339795 (2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate)

  Mrv1533005141521382D          

 16 16  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    2.7532    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    3.5602    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3405    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545    2.5817    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  CHG  3   8  -1  10  -1  15  -1
M  END
> <DATABASE_ID>
NP0339795

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(CCOP([O-])([O-])=O)SC(=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)/p-3

> <INCHI_KEY>
XWECMAHAKFWYNV-UHFFFAOYSA-K

> <FORMULA>
C7H7NO6PS

> <MOLECULAR_WEIGHT>
264.17

> <EXACT_MASS>
263.974815861

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.512191855291338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-5-[2-(phosphonatooxy)ethyl]-1,3-thiazole-2-carboxylate

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.328721387

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.508641025028678

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.598778668774706

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9733829570973754

> <JCHEM_POLAR_SURFACE_AREA>
125.44000000000001

> <JCHEM_REFRACTIVITY>
63.523300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cthz-P

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339795 (2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate)
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PDB for NP0339795 (2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate)
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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.091   3.157   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.555   3.633   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       5.875   5.139   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       6.196   6.646   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       4.369   5.459   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.382   4.819   0.000  0.00  0.00           O-1
HETATM   11  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O-1
HETATM   16  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12    2                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0339795 (2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate)
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SMILES for NP0339795 (2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate)
CC1=C(CCOP([O-])([O-])=O)SC(=N1)C([O-])=O
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INCHI for NP0339795 (2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate)
InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)/p-3
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View in JSmol
Synonyms
ValueSource
CTHZ-pChEBI
2-(2-Carboxy-4-methylthiazol-5-yl)ethyl phosphoric acidGenerator
Chemical FormulaC7H7NO6PS
Average Mass264.1700 Da
Monoisotopic Mass263.97482 Da
IUPAC Name4-methyl-5-[2-(phosphonatooxy)ethyl]-1,3-thiazole-2-carboxylate
Traditional Namecthz-P
CAS Registry NumberNot Available
SMILES
CC1=C(CCOP([O-])([O-])=O)SC(=N1)C([O-])=O
InChI Identifier
InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)/p-3
InChI KeyXWECMAHAKFWYNV-UHFFFAOYSA-K
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassThiazoles  
Direct ParentThiazolecarboxylic acids and derivatives  
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 1,3-thiazole
    • 

  • Thiazolecarboxylic acid or derivatives
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Alkyl phosphate
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic anion
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.54ALOGPS
logP0.33ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.6ChemAxon
pKa (Strongest Basic)-0.97ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area125.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity63.52 m³·mol⁻¹ChemAxon
Polarizability21.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030308  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477624  
PDB IDNot Available
ChEBI ID62890  
Good Scents IDNot Available
References
General References