Uridine triphosphate.mol
  Mrv0541 02231218492D          

 43 44  0  0  0  0            999 V2000
    1.3040    1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    1.2056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8497    0.3907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1146    0.0162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0145   -0.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    0.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0942    1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    0.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    0.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    3.1692    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    3.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    5.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    3.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    4.5494    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    4.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    4.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -4.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -3.2838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8703   -2.8713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -2.8713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0137   -3.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -2.0463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0137   -1.6338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0137   -0.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -4.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -0.8088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -0.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -0.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -1.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -4.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -5.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -4.1088    0.0000 C   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  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 18  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 30 39  1  1  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 25 41  1  0  0  0  0
  3 40  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0000934

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O20P2S/c1-6(22)11(25)10(18)12(26)14(7(23)4-21)38-43(34,35)39-15-8(5-36-42(32,33)40-41(29,30)31)37-16(13(15)27)20-3-2-9(24)19-17(20)28/h2-3,7-8,10,12-16,21,23,26-27H,4-5,18H2,1H3,(H,32,33)(H,19,24,28)(H2,29,30,31)/t7-,8-,10+,12-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
MVHRGUAARHOHCJ-JANKDUHBSA-N

> <FORMULA>
C17H27N3O20P2S

> <MOLECULAR_WEIGHT>
687.417

> <EXACT_MASS>
687.038384033

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
55.60721472895276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-3-[({[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxy}sulfonyl)oxy]-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-6.1258511763766315

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1901787218285818

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717305128969345

> <JCHEM_PKA_STRONGEST_BASIC>
6.433840222091871

> <JCHEM_POLAR_SURFACE_AREA>
365.61

> <JCHEM_REFRACTIVITY>
129.34979999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-3-({[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxysulfonyl}oxy)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000934

> <GENERIC_NAME>
Uridine diphosphate acetylgalactosamine 4-sulfate

> <SYNONYMS>
UDP acetylgalactosamine-4-sulfate; UDP-GalNAc-S; UDP-N-acetylgalactosamine 4-sulfate; UDP-N-acetylgalactosamine-4-sulfate; Uridine diphosphate acetylgalactosamine-4-sulfate; Uridine diphosphate-N-acetylgalactosamine 4-sulfate

$$$$