NP-MRD: Showing NP-Card for m7G(5')pppm6Am (NP0339922)

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Record Information

Version

2.0

Created at

2024-09-12 00:13:59 UTC

Updated at

2024-09-12 00:13:59 UTC

NP-MRD ID

NP0339922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

m7G(5')pppm6Am

Description

Based on a literature review very few articles have been published on m7G(5')pppm6Am.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272302462D          

 53 58  0  0  0  0            999 V2000
    0.1365   14.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   14.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   13.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   13.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   12.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   12.1223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   12.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   12.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   12.4485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   11.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   11.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   10.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   10.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    9.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    9.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    9.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    8.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    7.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    7.0668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    6.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    5.6691    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.5241    0.0000 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   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
    1.1387   -1.3654    0.0000 N   0  3  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
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    4.5263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6262    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686    5.1170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1576    6.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    7.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    6.8118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6573    9.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   10.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   10.4784    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 33 41  1  0  0  0  0
 40 42  1  0  0  0  0
 34 39  2  0  0  0  0
 38 43  2  0  0  0  0
 36 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  2  0  0  0  0
 21 47  1  0  0  0  0
 21 48  2  0  0  0  0
 19 49  2  0  0  0  0
 19 50  1  0  0  0  0
 14 51  1  0  0  0  0
 13 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  4  40   1  45  -1  47  -1  50  -1
M  END


  Mrv2104 05272302462D          

 53 58  0  0  0  0            999 V2000
    0.1365   14.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   14.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   13.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   13.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   12.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   12.1223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   12.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   12.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   12.4485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   11.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   11.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   10.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   10.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    9.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    9.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    9.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    8.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    7.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    7.0668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    6.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    5.6691    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.5241    0.0000 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   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
    1.1387   -1.3654    0.0000 N   0  3  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
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    4.5263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6262    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686    5.1170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1576    6.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    7.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    6.8118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6573    9.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   10.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   10.4784    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 33 41  1  0  0  0  0
 40 42  1  0  0  0  0
 34 39  2  0  0  0  0
 38 43  2  0  0  0  0
 36 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  2  0  0  0  0
 21 47  1  0  0  0  0
 21 48  2  0  0  0  0
 19 49  2  0  0  0  0
 19 50  1  0  0  0  0
 14 51  1  0  0  0  0
 13 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  4  40   1  45  -1  47  -1  50  -1
M  END
> <DATABASE_ID>
NP0339922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1=C2N=CN(C3OC(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC4OC(C(O)C4O)N4C=[N+](C)C5=C4N=C(N)NC5=O)C(O)C3OC)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1/C23H33N10O17P3/c1-25-17-11-18(27-6-26-17)32(7-28-11)22-16(44-3)14(35)10(48-22)5-46-52(40,41)50-53(42,43)49-51(38,39)45-4-9-13(34)15(36)21(47-9)33-8-31(2)12-19(33)29-23(24)30-20(12)37/h6-10,13-16,21-22,34-36H,4-5H2,1-3H3,(H6-,24,25,26,27,29,30,37,38,39,40,41,42,43)/p-2

> <INCHI_KEY>
JKXBDMASZFWFPA-UHFFFAOYNA-L

> <FORMULA>
C23H31N10O17P3

> <MOLECULAR_WEIGHT>
812.476

> <EXACT_MASS>
812.109247732

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
70.63280959846244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[3,4-dihydroxy-5-({[({[({3-hydroxy-4-methoxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}methyl phosphonato)oxy](oxido)phosphoryl}oxy)(oxido)phosphoryl]oxy}methyl)oxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium

> <JCHEM_LOGP>
-10.200745518221673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.6369355239983983

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9045832951167277

> <JCHEM_PKA_STRONGEST_BASIC>
4.788762693765379

> <JCHEM_POLAR_SURFACE_AREA>
377.61

> <JCHEM_REFRACTIVITY>
168.72860000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-{3,4-dihydroxy-5-[({[({3-hydroxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl}methyl phosphonato)oxy(oxido)phosphoryl]oxy(oxido)phosphoryl}oxy)methyl]oxolan-2-yl}-7-methyl-6-oxo-1H-purin-7-ium

> <JCHEM_VEBER_RULE>
0

$$$$

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       0.255  27.773   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.372  26.366   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.534  25.120   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.065  25.281   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.970  24.035   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.344  22.628   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.813  22.467   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.093  23.713   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.557  23.237   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.557  21.697   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.093  21.221   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.383  19.757   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.848  19.281   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.848  17.741   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.383  17.265   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.522  18.511   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.093  15.800   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.938  14.656   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0       0.462  13.191   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -0.014  11.727   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0       1.016  10.582   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0       2.047   9.438   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0       1.571   7.973   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0       1.095   6.509   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.126   5.364   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.650   3.899   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.555   2.654   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.185   1.884   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.185   3.424   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.061   4.329   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.061   0.978   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       4.924   0.237   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       6.258  -2.073   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+1
HETATM   41  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       7.591   0.237   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       0.106   8.449   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0       3.036   7.497   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.128   9.552   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0       2.161  11.613   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.003  13.667   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.927  12.715   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0       3.094  16.836   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.094  20.186   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.501  19.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13   15   51                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   49   50                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   47   48                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   45   46                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   26   31                                                  
CONECT   31   30                                                            
CONECT   32   29                                                            
CONECT   33   28   34   41                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   34                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   33                                                       
CONECT   42   40                                                            
CONECT   43   38                                                            
CONECT   44   36                                                            
CONECT   45   23                                                            
CONECT   46   23                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   14                                                            
CONECT   52   13   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₁N₁₀O₁₇P₃

Average Mass

812.4760 Da

Monoisotopic Mass

812.10925 Da

IUPAC Name

2-amino-9-[3,4-dihydroxy-5-({[({[({3-hydroxy-4-methoxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}methyl phosphonato)oxy](oxido)phosphoryl}oxy)(oxido)phosphoryl]oxy}methyl)oxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium

Traditional Name

2-amino-9-{3,4-dihydroxy-5-[({[({3-hydroxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl}methyl phosphonato)oxy(oxido)phosphoryl]oxy(oxido)phosphoryl}oxy)methyl]oxolan-2-yl}-7-methyl-6-oxo-1H-purin-7-ium

CAS Registry Number

Not Available

SMILES

CNC1=C2N=CN(C3OC(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC4OC(C(O)C4O)N4C=[N+](C)C5=C4N=C(N)NC5=O)C(O)C3OC)C2=NC=N1

InChI Identifier

InChI=1/C23H33N10O17P3/c1-25-17-11-18(27-6-26-17)32(7-28-11)22-16(44-3)14(35)10(48-22)5-46-52(40,41)50-53(42,43)49-51(38,39)45-4-9-13(34)15(36)21(47-9)33-8-31(2)12-19(33)29-23(24)30-20(12)37/h6-10,13-16,21-22,34-36H,4-5H2,1-3H3,(H6-,24,25,26,27,29,30,37,38,39,40,41,42,43)/p-2

InChI Key

JKXBDMASZFWFPA-UHFFFAOYNA-L

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-10	ChemAxon
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	377.61 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	168.73 m³·mol⁻¹	ChemAxon
Polarizability	70.63 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for m7G(5')pppm6Am (NP0339922)

MOL for NP0339922 (m7G(5')pppm6Am)

3D MOL for NP0339922 (m7G(5')pppm6Am)

3D SDF for NP0339922 (m7G(5')pppm6Am)

3D-SDF for NP0339922 (m7G(5')pppm6Am)

PDB for NP0339922 (m7G(5')pppm6Am)

3D PDB for NP0339922 (m7G(5')pppm6Am)

SMILES for NP0339922 (m7G(5')pppm6Am)

INCHI for NP0339922 (m7G(5')pppm6Am)

Structure for NP0339922 (m7G(5')pppm6Am)

3D Structure for NP0339922 (m7G(5')pppm6Am)