Mrv1533005211518242D          

 50 53  0  0  0  0            999 V2000
   -2.9070   -5.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    3.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    4.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -4.7018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6663    1.8252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4905    4.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509    1.5702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1658   -2.7252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0795   -3.5457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9359    2.2377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4983   -2.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3258   -3.8813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2050    5.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    3.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509    2.9051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7446   -2.5759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2050    6.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    4.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    3.5322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    5.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    3.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -6.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859   -5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    0.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -4.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    2.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -1.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.7023    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0973   -0.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839   -1.3567    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3430   -1.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    2.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -3.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -2.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -0.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    0.0348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   -1.2705    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -4.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658    1.4412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -3.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -3.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    2.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -1.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    3.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -2.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  1  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  6  0  0  0
 13 10  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19  3  2  0  0  0  0
 19 14  1  0  0  0  0
 20  3  1  0  0  0  0
 20 15  2  0  0  0  0
 21  4  2  0  0  0  0
 21  7  1  0  0  0  0
 22  4  1  0  0  0  0
 22 15  1  0  0  0  0
 16 22  1  1  0  0  0
 23  1  1  0  0  0  0
  5 24  1  6  0  0  0
  8 25  1  6  0  0  0
  9 26  1  6  0  0  0
 10 27  1  6  0  0  0
 11 28  1  6  0  0  0
 12 29  1  6  0  0  0
 34  2  1  0  0  0  0
 35  6  1  0  0  0  0
 35 16  1  0  0  0  0
 36 13  1  0  0  0  0
 36 17  1  0  0  0  0
 17 37  1  6  0  0  0
 39 30  1  0  0  0  0
 39 31  2  0  0  0  0
 39 34  1  0  0  0  0
 39 38  1  0  0  0  0
 40 32  1  0  0  0  0
 40 33  2  0  0  0  0
 40 37  1  0  0  0  0
 40 38  1  0  0  0  0
  5 41  1  6  0  0  0
  6 42  1  6  0  0  0
  8 43  1  1  0  0  0
  9 44  1  1  0  0  0
 10 45  1  6  0  0  0
 11 46  1  1  0  0  0
 12 47  1  1  0  0  0
 13 48  1  1  0  0  0
 16 49  1  6  0  0  0
 17 50  1  1  0  0  0
M  CHG  2  30  -1  32  -1
M  END
> <DATABASE_ID>
M2MDB006297

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)[C@@]1([H])O[C@@]([H])(OP([O-])(=O)OP([O-])(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1

> <INCHI_KEY>
KMSFWBYFWSKGGR-DTBZDYEHSA-L

> <FORMULA>
C17H25N5O16P2

> <MOLECULAR_WEIGHT>
617.355

> <EXACT_MASS>
617.078250901

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.04543877755638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl phosphonato]oxy}phosphonate

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-7.671934224231002

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.169919573147817

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7323584763055662

> <JCHEM_PKA_STRONGEST_BASIC>
4.994925562262075

> <JCHEM_POLAR_SURFACE_AREA>
337.64000000000004

> <JCHEM_REFRACTIVITY>
120.80489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl phosphonato]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24180

> <GENERIC_NAME>
ADP-L-glycero-beta-D-manno-heptose

$$$$