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Showing NP-Card for [(s)-6-(c-hydroxycarbonimidoylamino)hexanesulfinyl]methane (NP0305983)

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Record Information
Version2.0
Created at2022-09-10 22:10:56 UTC
Updated at2022-09-10 22:10:57 UTC
NP-MRD IDNP0305983
Secondary Accession NumbersNone
Natural Product Identification
Common Name[(s)-6-(c-hydroxycarbonimidoylamino)hexanesulfinyl]methane
Description[(S)-6-[(C-hydroxycarbonimidoyl)amino]hexanesulfinyl]methane belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl). [(s)-6-(c-hydroxycarbonimidoylamino)hexanesulfinyl]methane is found in Diptychocarpus strictus. Based on a literature review very few articles have been published on [(S)-6-[(C-hydroxycarbonimidoyl)amino]hexanesulfinyl]methane.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0305983 ([(s)-6-(c-hydroxycarbonimidoylamino)hexanesulfinyl]methane)


  Mrv1652309112200112D          

 13 12  0  0  1  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
Download

3D MOL for NP0305983 ([(s)-6-(c-hydroxycarbonimidoylamino)hexanesulfinyl]methane)

     RDKit          3D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.9074    2.1503    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357    1.3338   -0.3430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403    0.1183    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840   -0.2219    1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -0.9327   -0.6487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -0.6457   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -0.4513   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -0.1395   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    0.0669    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    0.3821   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    0.6026    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963    0.9805    0.0128 S   0  0  0  0  0  3  0  0  0  0  0  0
    4.9297   -0.4326   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    0.9986    1.2097 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.8893    0.4864    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -1.8707   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346    0.3189   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -1.4688   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -1.2955    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    0.4259    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    0.7506   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -0.9730   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    0.8544    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -0.8670    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    1.3173   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -0.4434   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    1.4402    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -0.2968    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729   -0.0654   -2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -1.0762   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670   -1.0466   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 14  1  1
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 11 27  1  0
 11 28  1  0
 10 25  1  0
 10 26  1  0
  9 23  1  0
  9 24  1  0
  8 21  1  0
  8 22  1  0
  7 19  1  0
  7 20  1  0
  6 17  1  0
  6 18  1  0
  5 16  1  0
  4 15  1  0
  2  1  1  0
M  CHG  2  12   1  14  -1
M  END
Download

3D SDF for NP0305983 ([(s)-6-(c-hydroxycarbonimidoylamino)hexanesulfinyl]methane)


  Mrv1652309112200112D          

 13 12  0  0  1  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
NP0305983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[S@+]([O-])CCCCCCNC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N2O2S/c1-13(12)7-5-3-2-4-6-10-8(9)11/h2-7H2,1H3,(H3,9,10,11)/t13-/m0/s1

> <INCHI_KEY>
XBIHRHGPVYQHDQ-ZDUSSCGKSA-N

> <FORMULA>
C8H18N2O2S

> <MOLECULAR_WEIGHT>
206.3

> <EXACT_MASS>
206.108899002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.10807845476154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(S)-6-[(C-hydroxycarbonimidoyl)amino]hexanesulfinyl]methane

> <JCHEM_LOGP>
-1.815121725950449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.1751315547363781

> <JCHEM_PKA_STRONGEST_BASIC>
15.00000000020359

> <JCHEM_POLAR_SURFACE_AREA>
73.18

> <JCHEM_REFRACTIVITY>
66.4165

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(S)-6-(C-hydroxycarbonimidoylamino)hexanesulfinyl]methane

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0305983 ([(s)-6-(c-hydroxycarbonimidoylamino)hexanesulfinyl]methane)

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PDB for NP0305983 ([(s)-6-(c-hydroxycarbonimidoylamino)hexanesulfinyl]methane)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       9.240   5.335   0.000  0.00  0.00           S+1
HETATM    3  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      18.576   6.105   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      21.243   6.105   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0305983 ([(s)-6-(c-hydroxycarbonimidoylamino)hexanesulfinyl]methane)
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SMILES for NP0305983 ([(s)-6-(c-hydroxycarbonimidoylamino)hexanesulfinyl]methane)
C[S@+]([O-])CCCCCCNC(O)=N
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INCHI for NP0305983 ([(s)-6-(c-hydroxycarbonimidoylamino)hexanesulfinyl]methane)
InChI=1S/C8H18N2O2S/c1-13(12)7-5-3-2-4-6-10-8(9)11/h2-7H2,1H3,(H3,9,10,11)/t13-/m0/s1
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View in JSmol
Synonyms
ValueSource
[(S)-6-[(C-Hydroxycarbonimidoyl)amino]hexanesulphinyl]methaneGenerator
Chemical FormulaC8H18N2O2S
Average Mass206.3000 Da
Monoisotopic Mass206.10890 Da
IUPAC Name[(S)-6-[(C-hydroxycarbonimidoyl)amino]hexanesulfinyl]methane
Traditional Name[(S)-6-(C-hydroxycarbonimidoylamino)hexanesulfinyl]methane
CAS Registry NumberNot Available
SMILES
C[S@+]([O-])CCCCCCNC(O)=N
InChI Identifier
InChI=1S/C8H18N2O2S/c1-13(12)7-5-3-2-4-6-10-8(9)11/h2-7H2,1H3,(H3,9,10,11)/t13-/m0/s1
InChI KeyXBIHRHGPVYQHDQ-ZDUSSCGKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Diptychocarpus strictusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboximidic acids and derivatives  
Sub ClassCarboximidic acids  
Direct ParentIsoureas  
Alternative Parents
Substituents
  • Sulfoxide
    • 

  • Isourea
    • 

  • Carboximidamide
    • 

  • Sulfinyl compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-1.8ChemAxon
pKa (Strongest Acidic)-0.18ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.18 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity66.42 m³·mol⁻¹ChemAxon
Polarizability23.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163190620  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]