Structure #1
  Mrv0541 02241207312D          

 57 59  0  0  0  0            999 V2000
   26.5489   -0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3739    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5298    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8318   -0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6568    0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6732    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3877   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3890    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1035   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2456   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9588   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5311    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9627   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6758   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9366    1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2158   -0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6771   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6745   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1022    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1090    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5703    0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7634    0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2469    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7765    0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3554    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5324   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9828    0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9614   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5301    0.4696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9601    0.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8180    0.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6902    1.6256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2691    1.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0228   -0.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8033    0.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2443    0.2639    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.6745   -0.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1022    1.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9059    1.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2469    1.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5324   -0.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1288    1.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5148    2.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4933    2.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9462   -1.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1212    0.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923   -1.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5173    0.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2482   -0.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3903   -0.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4308   -0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1503    1.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8192   -0.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3218    2.0309    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.5337   -0.5611    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.1048   -0.5611    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8167   -0.1486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
 31  9  1  4  0  0  0
 10 12  1  0  0  0  0
 30 10  1  4  0  0  0
 11 36  1  0  0  0  0
 12 57  1  0  0  0  0
 13 17  1  0  0  0  0
 13 49  1  0  0  0  0
 14 28  1  0  0  0  0
 14 50  1  0  0  0  0
 15 32  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  2  0  0  0  0
 16 35  1  0  0  0  0
 17 22  1  0  0  0  0
 17 51  1  0  0  0  0
 18 30  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  2  0  0  0  0
 19 57  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 21 39  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  1  0  0  0  0
 23 40  1  0  0  0  0
 24 29  1  0  0  0  0
 24 32  1  0  0  0  0
 25 33  2  0  0  0  0
 25 35  1  0  0  0  0
 26 31  2  0  0  0  0
 26 41  1  0  0  0  0
 27 35  1  0  0  0  0
 27 51  1  0  0  0  0
 42 54  2  0  0  0  0
 43 54  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  0  0  0  0
 46 55  2  0  0  0  0
 47 56  2  0  0  0  0
 48 56  1  0  0  0  0
 49 55  1  0  0  0  0
 50 56  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
M  CHG  1  36   1
M  END
> <DATABASE_ID>
M2MDB001364

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCSC(=O)CCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1

> <INCHI_KEY>
QAMRRBGWSPTAEJ-UHFFFAOYSA-O

> <FORMULA>
C28H50N8O17P3S

> <MOLECULAR_WEIGHT>
895.726

> <EXACT_MASS>
895.22274744

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
84.92035798417072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-oxobutyl]trimethylazanium

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-7.924178184454511

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8332588488333545

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251640991451614

> <JCHEM_PKA_STRONGEST_BASIC>
4.792449931001448

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
212.0484000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2-{[3-({4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene}amino)-1-hydroxypropylidene]amino}ethyl)sulfanyl]-4-oxobutyl}trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20559

> <GENERIC_NAME>
gamma-Butyrobetainyl-CoA

$$$$