Pteridine.mol
  Mrv0541 02231218442D          

 17 18  0  0  0  0            999 V2000
    1.9210    1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    1.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    1.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -0.0376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0814   -0.8626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5861   -1.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -1.1175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1209   -1.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -0.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8660    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -1.1645    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  4  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB00767

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1

> <INCHI_KEY>
PTJWIQPHWPFNBW-GBNDHIKLSA-N

> <FORMULA>
C9H12N2O6

> <MOLECULAR_WEIGHT>
244.2014

> <EXACT_MASS>
244.069536126

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.808472011489208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-3.1001478630000006

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.63960644670361

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.549381944030799

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9792001006523368

> <JCHEM_POLAR_SURFACE_AREA>
128.12

> <JCHEM_REFRACTIVITY>
52.44100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-pseudouridine

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB00767

> <GENERIC_NAME>
Pseudouridine

> <SYNONYMS>
5-(b-D-Ribofuranosyl)uracil; 5-(b-delta-Ribofuranosyl)uracil; 5-b-D-Ribofuranosyl-Uracil; 5-beta-delta-Ribofuranosyl-Uracil; 5-Ribosyluracil; b-D-Pseudouridine; b-Pseudouridine; beta-delta-Pseudouridine; beta-Pseudouridine; Pseudouridine; Pseudouridine C; y-Uridine

$$$$
