Mrv0541 02231220562D          

 33 35  0  0  1  0            999 V2000
   18.5560  -10.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5560  -11.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2705  -11.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9850  -11.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9850  -10.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2705  -10.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0990   -9.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2785   -9.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9429  -10.0688    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   20.6995  -10.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1360  -10.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5229   -9.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8084  -10.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799  -10.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8004  -10.9941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0547   -9.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3873  -10.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6336   -9.9146    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0486  -10.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8799   -9.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2125  -10.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4588   -9.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2987  -10.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7913  -10.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0377   -9.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3702  -10.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6165  -10.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4564  -11.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491  -10.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -9.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4279  -11.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2129  -11.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1360   -9.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  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  1  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 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
 26 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 14 31  1  6  0  0  0
 15 32  1  6  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB024157

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@@H](CCCC(=O)OP(O)(=O)OCC1OC([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N6O10P/c17-7(16(26)27)2-1-3-9(23)32-33(28,29)30-4-8-11(24)12(25)15(31-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,24-25H,1-4,17H2,(H,26,27)(H,28,29)(H2,18,19,20)/t7-,8?,11+,12+,15?/m0/s1

> <INCHI_KEY>
POJWEBKSMOTPNS-ILUWSIKFSA-N

> <FORMULA>
C16H23N6O10P

> <MOLECULAR_WEIGHT>
490.3618

> <EXACT_MASS>
490.121327498

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
43.508189926222315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-[({[(3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-oxohexanoic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-6.671424669928353

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.82627157183639

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7792957754696692

> <JCHEM_PKA_STRONGEST_BASIC>
9.525621132305863

> <JCHEM_POLAR_SURFACE_AREA>
255.45999999999998

> <JCHEM_REFRACTIVITY>
106.46499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-6-({[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-6-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024157

> <GENERIC_NAME>
L-2-Aminoadipate adenylate

$$$$