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Showing NP-Card for 3'-phosphonato-5'-adenylyl Sulfate(4-) (NP0340126)

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Record Information
Version2.0
Created at2024-09-12 01:39:04 UTC
Updated at2024-09-12 01:39:04 UTC
NP-MRD IDNP0340126
Secondary Accession NumbersNone
Natural Product Identification
Common Name3'-phosphonato-5'-adenylyl Sulfate(4-)
Description Based on a literature review very few articles have been published on 3'-phosphonato-5'-adenylyl Sulfate(4-).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0340126 (3'-phosphonato-5'-adenylyl Sulfate(4-))


  Mrv2104 05272304112D          

 31 33  0  0  0  0            999 V2000
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -5.0203    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -4.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -5.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -6.3257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -7.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -6.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -4.8826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -4.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -5.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -6.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -5.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -5.4957    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24  1  1  0  0  0  0
 21 12  1  0  0  0  0
 21 15  1  0  0  0  0
 28  4  1  0  0  0  0
 29  7  1  0  0  0  0
 30 26  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
Download

3D MOL for NP0340126 (3'-phosphonato-5'-adenylyl Sulfate(4-))

Download
3D SDF for NP0340126 (3'-phosphonato-5'-adenylyl Sulfate(4-))

  Mrv2104 05272304112D          

 31 33  0  0  0  0            999 V2000
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -5.0203    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -4.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -5.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -6.3257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -7.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -6.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -4.8826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -4.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -5.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -6.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -5.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -5.4957    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24  1  1  0  0  0  0
 21 12  1  0  0  0  0
 21 15  1  0  0  0  0
 28  4  1  0  0  0  0
 29  7  1  0  0  0  0
 30 26  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0340126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)

> <INCHI_KEY>
GACDQMDRPRGCTN-UHFFFAOYNA-N

> <FORMULA>
C10H15N5O13P2S

> <MOLECULAR_WEIGHT>
507.26

> <EXACT_MASS>
506.986230733

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.38955166511175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid

> <JCHEM_LOGP>
-6.0412259888891064

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-0.12184637704746243

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1174142005678953

> <JCHEM_PKA_STRONGEST_BASIC>
4.879441662336458

> <JCHEM_POLAR_SURFACE_AREA>
275.9699999999999

> <JCHEM_REFRACTIVITY>
94.9332

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0340126 (3'-phosphonato-5'-adenylyl Sulfate(4-))
Download
PDB for NP0340126 (3'-phosphonato-5'-adenylyl Sulfate(4-))
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.061  -6.934   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.900  -8.466   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0      -2.146  -9.371   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      -3.051  -8.125   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -3.392 -10.276   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      -3.231 -11.808   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0      -3.070 -13.340   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.699 -11.647   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.185  -4.489   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.924   1.777   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.095  -5.259   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.650  -6.505   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.126  -7.970   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0       1.095  -9.114   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      -0.049  -8.084   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.241 -10.617   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.762 -11.969   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.240 -10.145   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.065 -10.259   0.000  0.00  0.00           O+0
CONECT    1    2   10   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   28                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   29                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   12   15                                                  
CONECT   22   11   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25    1                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30   31                                             
CONECT   27   26                                                            
CONECT   28    4                                                            
CONECT   29    7                                                            
CONECT   30   26                                                            
CONECT   31   26                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

Download
3D PDB for NP0340126 (3'-phosphonato-5'-adenylyl Sulfate(4-))
Download
SMILES for NP0340126 (3'-phosphonato-5'-adenylyl Sulfate(4-))
NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N1
Download
INCHI for NP0340126 (3'-phosphonato-5'-adenylyl Sulfate(4-))
InChI=1/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)
Download
View in JSmol
Synonyms
ValueSource
3'-Phosphonato-5'-adenylyl sulfuric acid(4-)Generator
3'-Phosphonato-5'-adenylyl sulphate(4-)Generator
3'-Phosphonato-5'-adenylyl sulphuric acid(4-)Generator
Chemical FormulaC10H15N5O13P2S
Average Mass507.2600 Da
Monoisotopic Mass506.98623 Da
IUPAC Name[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid
Traditional Name{[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxysulfonic acid
CAS Registry NumberNot Available
SMILES
NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N1
InChI Identifier
InChI=1/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)
InChI KeyGACDQMDRPRGCTN-UHFFFAOYNA-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-6ChemAxon
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)4.88ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area275.97 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity94.93 m³·mol⁻¹ChemAxon
Polarizability39.39 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References