Uridine diphosphate acetylgalactosamine-4-sulfate.mol
  Mrv0541 02231218262D          

 25 26  0  0  0  0            999 V2000
    1.5793    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -0.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7786   -1.2256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3917   -1.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -1.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3639   -2.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -0.6827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1112   -0.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -0.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -1.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228   -0.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174    0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.0074    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -0.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    1.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    1.4363    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208    2.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    1.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03435

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
XCCTYIAWTASOJW-XVFCMESISA-N

> <FORMULA>
C9H14N2O12P2

> <MOLECULAR_WEIGHT>
404.1612

> <EXACT_MASS>
404.002196946

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4326609988125516

> <JCHEM_AVERAGE_POLARIZABILITY>
30.434393627025816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-2.960606651999999

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.210398156718922

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.771742960144029

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645433628407056

> <JCHEM_POLAR_SURFACE_AREA>
212.38999999999996

> <JCHEM_REFRACTIVITY>
74.31139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03435

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03172

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-5'-Diphosphate

$$$$