NP-MRD: Showing NP-Card for Xanthosine 5'-monophosphate (NP0054947)

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Record Information

Version

2.0

Created at

2022-04-28 01:08:36 UTC

Updated at

2022-04-28 01:08:36 UTC

NP-MRD ID

NP0054947

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Xanthosine 5'-monophosphate

Description

{[(2S,3S,4S,5S)-5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Xanthosine 5'-monophosphate is found in Arabidopsis thaliana, Camellia irrawadiensisia, Camellia kissi , Camellia ptilophylla, Camellia sinensis , Camellia taliensis, Camellia toliensis, Cammellia assamica var.kucha, Citrus maxima , Coffea arabica , Coffea canephora , Coffea dewevrei, Coffea eugeniodes, Coffea kianjavatensis, Coffea liberica , Coffea racemosa, Coffea salvatrix, Cola sp., Escherichia coli K12, Herreania sp., Ilex paraguariensis , Paullinia cupana , Theobroma cacao and Theobroma grandiflorum. Based on a literature review very few articles have been published on {[(2S,3S,4S,5S)-5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   -4.8285   -0.4504    2.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -0.4417    1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562   -0.3502    0.5614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232   -0.3298   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874   -0.2553   -1.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -0.4001   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -0.4385   -2.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953   -0.5383   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -0.5622   -0.6724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -0.5931   -0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6005    0.0651   -0.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    0.3918   -0.1433 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8328    1.1069   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    1.4140    0.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    0.4657    0.5507 P   0  0  1  0  0  5  0  0  0  0  0  0
    5.9660    0.9419    1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718   -1.0513    1.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098    0.1898   -1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    0.9783    1.0923 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7230    2.3111    0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    0.0920    1.2626 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1797   -0.8419    2.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -0.4872   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -0.5131    1.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4506   -0.2972    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935   -0.6215   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -1.6331   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -0.6509    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    2.0950   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    0.5500   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -1.6650    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025   -0.6322   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    0.8300    1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829    2.7693    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    0.7748    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -1.5720    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -0.6508    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 17  1  0
 15 18  1  0
 15 16  2  0
 12 11  1  0
 11 10  1  0
 10 21  1  0
 21 22  1  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6 23  2  0
 23 24  1  0
 24  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
 21 19  1  0
 23  9  1  0
  4  6  1  0
 20 34  1  0
 19 33  1  1
 12 28  1  1
 13 29  1  0
 13 30  1  0
 17 31  1  0
 18 32  1  0
 10 27  1  1
 21 35  1  1
 22 36  1  0
  8 26  1  0
 24 37  1  0
  3 25  1  0
M  END


  Mrv1652304282203082D          

 24 26  0  0  1  0            999 V2000
   -0.3984   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -4.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -5.6672    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -6.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -5.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -5.4123    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  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 16  1  0  0  0  0
  3 17  1  6  0  0  0
  2 18  1  1  0  0  0
  1 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@H](COP(O)(O)=O)O[C@@H]([C@H]1O)N1C=NC2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5+,6-,9-/m0/s1

> <INCHI_KEY>
DCTLYFZHFGENCW-HFXAWCPLSA-N

> <FORMULA>
C10H13N4O9P

> <MOLECULAR_WEIGHT>
364.207

> <EXACT_MASS>
364.042015013

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.303539088574134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,4S,5S)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.178401021903641

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2497975741423915

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2561237815860213

> <JCHEM_PKA_STRONGEST_BASIC>
0.06851150749800639

> <JCHEM_POLAR_SURFACE_AREA>
192.46999999999997

> <JCHEM_REFRACTIVITY>
73.08139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4S,5S)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.744  -6.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.208  -6.029   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.208  -4.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.161  -5.259   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.454  -3.584   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.454  -6.934   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.268  -7.970   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.298  -9.114   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      -0.822 -10.579   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -0.347 -12.043   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.287 -11.055   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.642 -10.103   0.000  0.00  0.00           O+0
CONECT    1    2    5   19                                                  
CONECT    2    1    3   18                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   16                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7                                                       
CONECT   15    8   16                                                       
CONECT   16   15    6                                                       
CONECT   17    3                                                            
CONECT   18    2                                                            
CONECT   19    1   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
{[(2S,3S,4S,5S)-5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonate	Generator

Chemical Formula

C₁₀H₁₃N₄O₉P

Average Mass

364.2070 Da

Monoisotopic Mass

364.04202 Da

IUPAC Name

{[(2S,3S,4S,5S)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

Traditional Name

[(2S,3S,4S,5S)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@H](COP(O)(O)=O)O[C@@H]([C@H]1O)N1C=NC2=C1NC(=O)NC2=O

InChI Identifier

InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5+,6-,9-/m0/s1

InChI Key

DCTLYFZHFGENCW-HFXAWCPLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arabidopsis thaliana	Plant	KNApSAcK
Camellia irrawadiensisia	Plant	KNApSAcK
Camellia kissi	Plant	KNApSAcK
Camellia ptilophylla	Plant	KNApSAcK
Camellia sinensis	Plant	KNApSAcK
Camellia taliensis	Plant	KNApSAcK
Camellia toliensis	Plant	KNApSAcK
Cammellia assamica var.kucha	-	KNApSAcK
Citrus maxima	Plant	KNApSAcK
Coffea arabica L.	Plant	KNApSAcK
Coffea canephora	Plant	KNApSAcK
Coffea dewevrei	Plant	KNApSAcK
Coffea eugeniodes	Plant	KNApSAcK
Coffea kianjavatensis	Plant	KNApSAcK
Coffea liberica	Plant	KNApSAcK
Coffea racemosa	Plant	KNApSAcK
Coffea salvatrix	Plant	KNApSAcK
Cola sp.	Plant	KNApSAcK
Escherichia coli K12	Bacteria	KNApSAcK
Herreania sp.	-	KNApSAcK
Ilex paraguariensis	Plant	KNApSAcK
Paullinia cupana	Plant	KNApSAcK
Theobroma cacao	Plant	KNApSAcK
Theobroma grandiflorum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Xanthine
6-oxopurine
Monosaccharide phosphate
Pentose monosaccharide
Purinone
Imidazopyrimidine
Alkaloid or derivatives
Purine
Monoalkyl phosphate
Pyrimidone
Pyrimidine
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Vinylogous amide
Azole
Imidazole
Oxolane
Heteroaromatic compound
Urea
1,2-diol
Secondary alcohol
Lactam
Organoheterocyclic compound
Azacycle
Oxacycle
Alcohol
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-2	ALOGPS
logP	-2.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.26	ChemAxon
pKa (Strongest Basic)	0.069	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.08 m³·mol⁻¹	ChemAxon
Polarizability	29.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

92974153

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Xanthosine 5'-monophosphate (NP0054947)

MOL for NP0054947 (Xanthosine 5'-monophosphate)

3D MOL for NP0054947 (Xanthosine 5'-monophosphate)

3D SDF for NP0054947 (Xanthosine 5'-monophosphate)

3D-SDF for NP0054947 (Xanthosine 5'-monophosphate)

PDB for NP0054947 (Xanthosine 5'-monophosphate)

3D PDB for NP0054947 (Xanthosine 5'-monophosphate)

SMILES for NP0054947 (Xanthosine 5'-monophosphate)

INCHI for NP0054947 (Xanthosine 5'-monophosphate)

Structure for NP0054947 (Xanthosine 5'-monophosphate)

3D Structure for NP0054947 (Xanthosine 5'-monophosphate)