Mrv0541 02241220202D          

 18 19  0  0  0  0            999 V2000
    0.8492   -0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -0.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -1.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    0.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    1.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    1.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -0.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023517

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=NC=NC2=C1N=CN2CC(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)

> <INCHI_KEY>
LIEMBEWXEZJEEZ-UHFFFAOYSA-N

> <FORMULA>
C9H11N5O4

> <MOLECULAR_WEIGHT>
253.2147

> <EXACT_MASS>
253.081103865

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.88361490650675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.4221180535651374

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.122482943284169

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2615056170267236

> <JCHEM_PKA_STRONGEST_BASIC>
5.130023834382913

> <JCHEM_POLAR_SURFACE_AREA>
147.38000000000002

> <JCHEM_REFRACTIVITY>
59.5807

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-eritadenine

> <JCHEM_VEBER_RULE>
0

> <NAME>
D-erythro-Eritadenine

> <CAS>
23918-98-1

$$$$