
  Mrv0541 02241222352D          

 19 19  0  0  1  0            999 V2000
    5.9609   -7.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6754   -7.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6754   -6.4781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3900   -6.0658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9609   -6.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900   -5.2405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1044   -6.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0996   -4.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810   -4.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1051   -4.0154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8197   -3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8197   -2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5286   -4.0068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5341   -2.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1053   -2.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2430   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2486   -2.7789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5341   -1.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575   -4.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003406

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1

> <INCHI_KEY>
XKQZIXVJVUPORE-RPDRRWSUSA-N

> <FORMULA>
C9H16N4O6

> <MOLECULAR_WEIGHT>
276.2465

> <EXACT_MASS>
276.106984264

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.797068549810945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-6-{[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-4.389022046999999

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.660773298965573

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.412531420932337

> <JCHEM_PKA_STRONGEST_BASIC>
4.356375443965954

> <JCHEM_POLAR_SURFACE_AREA>
177.17

> <JCHEM_REFRACTIVITY>
71.48459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-arpd

> <JCHEM_VEBER_RULE>
0

$$$$
