
  Mrv0541 02241201182D          

 19 19  0  0  0  0            999 V2000
   19.1644   -8.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1637   -8.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8476   -7.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5268   -8.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5222   -8.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8437   -9.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4799   -7.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8431   -6.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4804   -9.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2061   -9.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0514  -12.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0514  -11.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7659  -11.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7659  -10.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4804  -10.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3368  -13.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3368  -11.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4804  -11.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0514  -10.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
  5 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000635

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=C(NCC(O)C(O)C(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)

> <INCHI_KEY>
XKQZIXVJVUPORE-UHFFFAOYSA-N

> <FORMULA>
C9H16N4O6

> <MOLECULAR_WEIGHT>
276.2465

> <EXACT_MASS>
276.106984264

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.92093591924372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-6-[(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>
71.4846

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-6-[(2,3,4,5-tetrahydroxypentyl)amino]-1,3-dihydropyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$
