Mrv0541 02241201472D          

 22 25  0  0  1  0            999 V2000
   14.1400   -5.3913    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3195   -5.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1400   -4.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8044   -6.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0811   -5.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6686   -5.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9061   -5.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0811   -4.3228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3186   -5.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9061   -4.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5291   -6.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7753   -6.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8616   -5.2087    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   16.1942   -4.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1942   -3.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4095   -4.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9246   -4.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4095   -3.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2380   -2.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4533   -2.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3186   -6.4662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9246   -5.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
  6  5  2  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  1  1  0  0  0
 16 14  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21  7  1  0  0  0  0
  3 17  1  0  0  0  0
 22  1  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028321

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(CO)C2OP(O)(=O)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)

> <INCHI_KEY>
KMYWVDDIPVNLME-UHFFFAOYSA-N

> <FORMULA>
C10H12N5O6P

> <MOLECULAR_WEIGHT>
329.2059

> <EXACT_MASS>
329.052519653

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.375450838587973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(6-amino-9H-purin-9-yl)-2-hydroxy-6-(hydroxymethyl)-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-2-one

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-3.8298289107849044

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.584307323434835

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7592537911346091

> <JCHEM_PKA_STRONGEST_BASIC>
4.9887015214332004

> <JCHEM_POLAR_SURFACE_AREA>
154.84

> <JCHEM_REFRACTIVITY>
70.2895

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(6-aminopurin-9-yl)-2-hydroxy-6-(hydroxymethyl)-tetrahydro-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028321

> <GENERIC_NAME>
Adenosine 2',3'-cyclic phosphate

$$$$