Mrv0541 02231219552D          

 23 24  0  0  1  0            999 V2000
   -0.3805    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    0.3882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    1.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    2.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    0.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -1.0351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8115    1.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    2.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    0.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -1.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4909   -1.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -2.4623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5793   -1.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -2.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -3.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004256

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20,22H,2-3H2,1H3,(H,15,21,23)/t5-,6+,8-/m0/s1

> <INCHI_KEY>
COXMGTTXHPRZBO-BBVRLYRLSA-N

> <FORMULA>
C12H16N4O7

> <MOLECULAR_WEIGHT>
328.278

> <EXACT_MASS>
328.101898886

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.10530632025661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-6-methyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,4,8-tetrahydropteridine-2,4-dione

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-2.8092891663333326

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.388743312944385

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.9680562097541365

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974178808945548

> <JCHEM_POLAR_SURFACE_AREA>
175.27999999999997

> <JCHEM_REFRACTIVITY>
84.45989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-6-methyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-pteridine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004256

> <GENERIC_NAME>
7-Hydroxy-6-methyl-8-ribityl lumazine

> <SYNONYMS>
CRM

$$$$