Mrv1652306031607152D          

 19 20  0  0  0  0            999 V2000
    6.0409    2.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    4.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    3.4576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  2  0  0  0  0
 17  7  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043781

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C=NC2=C1C(=O)N(CCCC(O)=O)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)

> <INCHI_KEY>
WKASGTGXOGALBG-UHFFFAOYSA-N

> <FORMULA>
C11H14N4O4

> <MOLECULAR_WEIGHT>
266.257

> <EXACT_MASS>
266.101504947

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.01893212780987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)butanoic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.5419883419999996

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7607538831735554

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9271215144224699

> <JCHEM_POLAR_SURFACE_AREA>
95.74000000000001

> <JCHEM_REFRACTIVITY>
65.3702

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(3'-Carboxypropyl)-3,7-dimethylxanthin

> <CAS>
6493-07-8

$$$$