Mrv1652310011601272D          

 38 40  0  0  1  0            999 V2000
   -1.5977    9.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   10.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   10.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    9.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    7.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423    9.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266    9.7297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4036    9.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687    9.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    8.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    8.4967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2968    8.3251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5030    8.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    8.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    9.0396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7411   10.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266    8.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2566    8.6989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4167    7.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956    7.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493    9.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    9.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687    8.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    7.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    7.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    9.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   10.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   10.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    9.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    9.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    9.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   10.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    9.7297    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   10.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    8.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    7.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207    8.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    9.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
  7 17  1  1  0  0  0
 18 13  1  0  0  0  0
 19  5  2  0  0  0  0
 19 13  1  0  0  0  0
 20  5  1  0  0  0  0
 20 14  2  0  0  0  0
 21  6  2  0  0  0  0
 21 10  1  0  0  0  0
 22  6  1  0  0  0  0
 22 14  1  0  0  0  0
 15 22  1  6  0  0  0
 23  9  2  0  0  0  0
 11 24  1  6  0  0  0
 12 25  1  6  0  0  0
 26 16  2  0  0  0  0
 27 16  1  0  0  0  0
 30  4  1  0  0  0  0
 31  8  1  0  0  0  0
 31 15  1  0  0  0  0
 32  9  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  2  0  0  0  0
 33 30  1  0  0  0  0
 33 32  1  0  0  0  0
  7 34  1  1  0  0  0
 35  8  1  0  0  0  0
 11 36  1  1  0  0  0
 12 37  1  1  0  0  0
 15 38  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0006941

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](N)(CCCC(=O)OP(O)(=O)OCC1([H])O[C@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)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-MNGVXJOFSA-N

> <FORMULA>
C16H23N6O10P

> <MOLECULAR_WEIGHT>
490.366

> <EXACT_MASS>
490.121327963

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.24318641268498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-[({[(3S,4R,5S)-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>
-5.5154247677319175

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.8745459743803439

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7745983944210999

> <JCHEM_PKA_STRONGEST_BASIC>
9.525609618897159

> <JCHEM_POLAR_SURFACE_AREA>
255.45999999999992

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006941

> <GENERIC_NAME>
L-2-Aminoadipate adenylate

> <SYNONYMS>
5-Adenylyl-2-aminoadipate; alpha-Aminoadipoyl-C6-AMP

$$$$