Mrv0541 02241222372D          

 36 38  0  0  0  0            999 V2000
   14.9621   -7.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6843   -6.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978   -5.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3932   -7.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3798   -8.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0887   -8.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6575   -8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9486   -8.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1311   -8.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9575   -8.8339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4198   -9.5189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2140   -9.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8656   -9.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2424   -8.4650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4657   -8.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124   -8.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1376  -10.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8901   -8.1340    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4734   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1721   -8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824   -8.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793   -6.7096    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4627   -6.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884   -6.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884   -7.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6403   -6.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2291   -5.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4103   -5.2987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0006   -6.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4160   -6.7231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2410   -6.7205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0078   -7.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782   -6.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964   -4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6582   -7.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  1  0  0  0  0
  1  2  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  2  0  0  0  0
 18 20  1  0  0  0  0
  2  4  1  0  0  0  0
 18 21  2  0  0  0  0
  4  5  1  0  0  0  0
 19 22  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
  5  7  1  0  0  0  0
 22 24  2  0  0  0  0
  7  8  2  0  0  0  0
 22 25  1  0  0  0  0
  1  8  1  0  0  0  0
 26 23  1  1  0  0  0
 26 27  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 14 15  1  0  0  0  0
 30 32  1  1  0  0  0
 10 15  1  0  0  0  0
 29 33  1  1  0  0  0
  9 16  1  0  0  0  0
 28 34  1  1  0  0  0
 11 17  1  6  0  0  0
 34 35  1  0  0  0  0
 31 36  1  6  0  0  0
 14  8  1  1  0  0  0
M  END
> <DATABASE_ID>
YMDB00797

> <DATABASE_NAME>
YMDB

> <SMILES>
OC[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)C2=CC(=O)NC(=O)N2)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O17P2/c18-2-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-3-6-9(21)11(23)13(31-6)4-1-7(19)17-15(25)16-4/h1,5-6,8-14,18,20-24H,2-3H2,(H,26,27)(H,28,29)(H2,16,17,19,25)/t5-,6-,8+,9-,10+,11-,12-,13+,14+/m1/s1

> <INCHI_KEY>
USAZACJQJDHAJH-QFIAFIRLSA-N

> <FORMULA>
C15H24N2O17P2

> <MOLECULAR_WEIGHT>
566.3018

> <EXACT_MASS>
566.055020376

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
45.7653068247066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5S)-5-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-5.641130389333335

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.156329054804838

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326026081436892

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6496403268658693

> <JCHEM_POLAR_SURFACE_AREA>
300.33

> <JCHEM_REFRACTIVITY>
107.56219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5S)-5-(2,6-dioxo-1,3-dihydropyrimidin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00797

> <GENERIC_NAME>
udp-galactose

> <SYNONYMS>
GALACTOSE-URIDINE-5'-DIPHOSPHATE; GDU; Udp galactose; UDP-a-D-Galactose; Udp-alpha-d-galactose; UDP-alpha-delta-Galactose; udp-d-galactopyranose; udp-d-galactose; Udp-delta-galactopyranose; UDP-delta-galactose; UDP-Gal; UDP-galactopyranose; UDP-galactose; Udpgal; UDPgalactose; UPG; Uridine 5'-(alpha-D-galactopyranosyl pyrophosphate); Uridine 5'-(alpha-delta-galactopyranosyl pyrophosphate); uridine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]; Uridine 5'-diphosphate galactose; Uridine 5'-diphosphogalactose; Uridine 5'-pyrophosphate a-D-galactopyranosyl ester; Uridine 5'-pyrophosphate a-D-galactosyl ester; Uridine 5'-pyrophosphate a-delta-galactopyranosyl ester; Uridine 5'-pyrophosphate a-delta-galactosyl ester; Uridine 5'-pyrophosphate alpha-D-galactosyl ester; Uridine 5'-pyrophosphate alpha-delta-galactosyl ester; Uridine 5'-pyrophosphate D-galactosyl ester; Uridine diphosphate galactose; Uridine diphosphate-D-galactose; Uridine diphosphate-delta-galactose; Uridine diphosphate-galactose; Uridine diphosphogalactose; Uridine pyrophosphate a-D-galactopyranosyl ester; Uridine pyrophosphate a-delta-galactopyranosyl ester; Uridine pyrophosphate alpha-d-galactopyranosyl ester; Uridine pyrophosphate alpha-delta-galactopyranosyl ester; Uridine pyrophosphogalactose; Uridinediphosphate galactose; Uridinediphosphogalactose

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