NP-MRD: Showing NP-Card for 7-Methylinosine (NP0087110)

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Record Information

Version

2.0

Created at

2022-05-11 16:40:23 UTC

Updated at

2022-05-11 16:40:23 UTC

NP-MRD ID

NP0087110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-Methylinosine

Description

(2E)-Octenoyl-CoA, also known as (e)-S-2-octenoate, belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms. The first step involves the concerted abstraction of a proton and a hydride ion from the a- and 8-carbon chains of the fatty acyl-CoA substrates, concomitant with the reduction of the enzyme (E)-bound FAD to FADH2. The reoxidation of EFADH2, to propagate further rounds of catalysis, is accomplished via transfer of electrons to a variety of organic electron acceptors; the natural electron acceptor for this process, under physiological conditions, is the electron-transferring flavoprotein (2E)-Octenoyl-CoA is a strong basic compound (based on its pKa) (2E)-Octenoyl-CoA exists in all living species, ranging from bacteria to humans. In humans, (2E)-octenoyl-CoA is involved in the metabolic disorder called the mitochondrial beta-oxidation of medium chain saturated fatty acids pathway. Medium-chain fatty acyl-CoA dehydrogenase (MCAD) catalyzes the conversion of different chain length fatty acyl- CoAs into their corresponding trans-enoyl-CoA moieties via two consecutive sequences of steps. Of the different chain length fatty acyl-CoA substrates, octanoyl-CoA/octenoyl-CoA have been known as the most efficient (and physiological) substrates for the medium-chain fatty acyl-CoA dehydrogenase (MCAD)-catalyzed reaction. In order to aid the timely follow-up of screening results that suggest abnormalities in MCAD, rapid and simple confirmatory tests for the enzyme activity and/or gene mutation analysis should be available.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 37  0  0  0  0  0  0  0  0999 V2000
    4.0103   -1.5498    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -0.7993    0.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -1.2596    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519   -0.2384    0.5110 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7800   -0.2277    0.6017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2731    0.6522   -0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    0.2380   -0.6900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6227    1.0083    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    2.3669   -0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -1.2077   -0.3810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7875   -1.9678   -1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -1.5525    0.3759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6936   -2.4296   -0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829    0.8588    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    2.1628   -0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    3.0720   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    2.7518   -0.2772 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    1.4773   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    1.1271   -0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    0.5181    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -2.6244    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -1.3272   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -1.3648    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -2.2849    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    0.1525    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760    0.3991   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    0.8275    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027    0.6285   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621    2.8422    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -1.4411    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -2.9024   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -2.0460    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -2.4705   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    2.4921   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    4.1188   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  4 14  1  0
 14 20  2  0
 20 18  1  0
 18 19  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 20  2  1  0
 12  5  1  0
 15 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  1
  7 26  1  6
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  1
 11 31  1  0
 12 32  1  1
 13 33  1  0
 16 35  1  0
 15 34  1  0
M  CHG  1   4   1
M  END


  Mrv0541 02231219502D          

 20 22  0  0  1  0            999 V2000
   25.6626   -9.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5688   -9.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6263   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0855   -8.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1260  -13.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6212  -10.7417    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.6212  -12.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1260  -10.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4116  -11.8182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8775   -9.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3938   -9.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8798   -8.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6640   -8.8788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3324   -8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8406  -10.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1027  -11.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8406  -11.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8775  -12.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1260  -12.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4116  -10.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 11  2  1  6  0  0  0
 12  3  1  6  0  0  0
  4 14  1  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  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  1  1  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
NP0087110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=[N+](C2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O5/c1-14-4-15(9-6(14)10(19)13-3-12-9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/p+1/t5-,7-,8-,11?/m1/s1

> <INCHI_KEY>
VJNXUFOTKNTNPG-YNJARDAQSA-O

> <FORMULA>
C11H15N4O5

> <MOLECULAR_WEIGHT>
283.2606

> <EXACT_MASS>
283.10424461

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.062526186986794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-6,7-dihydro-3H-9λ⁵-purin-9-ylium

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-5.9751047581384125

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.720953096920544

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1193490205060606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.984164892465966

> <JCHEM_POLAR_SURFACE_AREA>
120.19000000000001

> <JCHEM_REFRACTIVITY>
66.0911

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-3H-9λ⁵-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      47.904 -18.114   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      43.995 -17.337   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      45.969 -14.630   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      50.560 -16.300   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      43.169 -24.371   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      45.960 -20.051   0.000  0.00  0.00           N+1
HETATM    7  N   UNK     0      45.960 -22.530   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      43.169 -19.750   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      41.835 -22.061   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      46.438 -18.587   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.535 -17.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.442 -16.096   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.906 -16.574   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      49.154 -15.671   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      44.502 -20.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.858 -21.291   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.502 -22.061   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      46.438 -23.994   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.169 -22.831   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.835 -20.520   0.000  0.00  0.00           C+0
CONECT    1   10   13                                                       
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   14                                                            
CONECT    5   19                                                            
CONECT    6   10   15   16                                                  
CONECT    7   16   17   18                                                  
CONECT    8   15   20                                                       
CONECT    9   19   20                                                       
CONECT   10    1    6   11                                                  
CONECT   11    2   10   12                                                  
CONECT   12    3   11   13                                                  
CONECT   13    1   12   14                                                  
CONECT   14    4   13                                                       
CONECT   15    6    8   17                                                  
CONECT   16    6    7                                                       
CONECT   17    7   15   19                                                  
CONECT   18    7                                                            
CONECT   19    5    9   17                                                  
CONECT   20    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

View in JSmol

Synonyms

Value	Source
(e)-S-2-Octenoate	HMDB
(e)-S-2-Octenoate CoA	HMDB
(e)-S-2-Octenoate coenzyme A	HMDB
(e)-S-2-Octenoic acid	HMDB
2,3-trans-Octenoyl coenzyme A	HMDB
Oct-2-trans-enoyl-CoA	HMDB
Oct-2-trans-enoyl-coenzyme A	HMDB
Oct-trans-2-enoyl coenzyme A	HMDB
S-(2E)-2-Octenoate	HMDB
S-(2E)-2-Octenoate CoA	HMDB
S-(2E)-2-Octenoate coenzyme A	HMDB
S-(2E)-2-Octenoic acid	HMDB
trans-D2,3-Octenoyl-CoA	HMDB
trans-D2,3-Octenoyl-coenzyme A	HMDB
trans-Oct-2-enoyl-CoA	HMDB
trans-Oct-2-enoyl-coenzyme A	HMDB
7-Methylinosine	MeSH

Chemical Formula

C₁₁H₁₅N₄O₅

Average Mass

283.2606 Da

Monoisotopic Mass

283.10424 Da

IUPAC Name

9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-6,7-dihydro-3H-9λ⁵-purin-9-ylium

Traditional Name

9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-3H-9λ⁵-purin-9-ylium

CAS Registry Number

Not Available

SMILES

CN1C=[N+](C2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2

InChI Identifier

InChI=1S/C11H14N4O5/c1-14-4-15(9-6(14)10(19)13-3-12-9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/p+1/t5-,7-,8-,11?/m1/s1

InChI Key

VJNXUFOTKNTNPG-YNJARDAQSA-O

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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain 2-enoyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (C05276 )

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	-1.4	ALOGPS
logP	-6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.19 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.09 m³·mol⁻¹	ChemAxon
Polarizability	27.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0003949

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023268

KNApSAcK ID

Not Available

Chemspider ID

4444335

KEGG Compound ID

C05276

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280769

PDB ID

Not Available

ChEBI ID

27537

Good Scents ID

Not Available

References

General References

Showing NP-Card for 7-Methylinosine (NP0087110)

MOL for NP0087110 (7-Methylinosine)

3D MOL for NP0087110 (7-Methylinosine)

3D SDF for NP0087110 (7-Methylinosine)

3D-SDF for NP0087110 (7-Methylinosine)

PDB for NP0087110 (7-Methylinosine)

3D PDB for NP0087110 (7-Methylinosine)

SMILES for NP0087110 (7-Methylinosine)

INCHI for NP0087110 (7-Methylinosine)

Structure for NP0087110 (7-Methylinosine)

3D Structure for NP0087110 (7-Methylinosine)