Np mrd loader

Showing NP-Card for 2R,3R-Butanediol (NP0338218)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 14:24:38 UTC
Updated at2024-09-11 14:24:39 UTC
NP-MRD IDNP0338218
Secondary Accession NumbersNone
Natural Product Identification
Common Name2R,3R-Butanediol
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338218 (2R,3R-Butanediol)


  Mrv2104 05262316562D          

  6  5  0  0  0  0            999 V2000
    0.3857    0.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7864    0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    0.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8273    0.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -0.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  1  6  1  1  0  0  0
M  END
Download

3D MOL for NP0338218 (2R,3R-Butanediol)

Download
3D SDF for NP0338218 (2R,3R-Butanediol)

  Mrv2104 05262316562D          

  6  5  0  0  0  0            999 V2000
    0.3857    0.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7864    0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    0.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8273    0.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -0.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  1  6  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0338218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/s2

> <INCHI_KEY>
OWBTYPJTUOEWEK-SEFKMRKONA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.122

> <EXACT_MASS>
90.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.818183938702159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-butane-2,3-diol

> <JCHEM_LOGP>
-0.37552903133333315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.678062098346834

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.224481598439644

> <JCHEM_PKA_STRONGEST_BASIC>
-3.006341228739074

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.391199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(R,R)-butane-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338218 (2R,3R-Butanediol)
Download
PDB for NP0338218 (2R,3R-Butanediol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       0.720   0.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.468   1.350   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.498  -1.381   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.729   0.004   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.544   1.310   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.501  -1.324   0.000  0.00  0.00           O+0
CONECT    1    2    4    6                                                  
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    1    3    5                                                  
CONECT    5    4                                                            
CONECT    6    1                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

Download
3D PDB for NP0338218 (2R,3R-Butanediol)
Download
SMILES for NP0338218 (2R,3R-Butanediol)
C[C@@H](O)[C@@H](C)O
Download
INCHI for NP0338218 (2R,3R-Butanediol)
InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/s2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC4H10O2
Average Mass90.1220 Da
Monoisotopic Mass90.06808 Da
IUPAC Name(2R,3R)-butane-2,3-diol
Traditional Name(R,R)-butane-2,3-diol
CAS Registry NumberNot Available
SMILES
C[C@@H](O)[C@@H](C)O
InChI Identifier
InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/s2
InChI KeyOWBTYPJTUOEWEK-SEFKMRKONA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP-0.38ChemAxon
pKa (Strongest Acidic)14.22ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.39 m³·mol⁻¹ChemAxon
Polarizability9.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available