Mrv0541 07101213072D          
 
 35 37  0  0  1  0            999 V2000
   16.7582  -10.1782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1897   -8.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0846   -9.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5009  -10.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4782   -8.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9125   -8.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4262  -10.1782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6759  -10.9654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4782   -7.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7630   -8.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9125   -7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6427   -9.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1877  -11.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1934   -7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6277   -7.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297  -10.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1897   -6.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2046  -10.4659    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3834  -10.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2046   -9.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2046  -11.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5584  -10.4659    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7371  -10.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5584   -9.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5584  -11.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0219  -10.8784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0219  -11.6996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3029  -10.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029  -12.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7371  -12.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914  -10.8784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5914  -11.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3105  -12.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875  -10.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875  -12.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  6  0  0  0
 31 34  1  6  0  0  0
 32 35  2  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030837

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@H](O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15+/m0/s1

> <INCHI_KEY>
PSXWNITXWWECNY-LPVGZGSHSA-N

> <FORMULA>
C16H24N2O15P2

> <MOLECULAR_WEIGHT>
546.3137

> <EXACT_MASS>
546.065191132

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.26414065005398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-2.038333385333333

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.156267955531494

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7324983702137238

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344259094388

> <JCHEM_POLAR_SURFACE_AREA>
247.91999999999993

> <JCHEM_REFRACTIVITY>
106.9918

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dtdp-4-keto-L-rhamnose

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030837

> <GENERIC_NAME>
dTDP-4-dehydro-6-deoxy-β-L-mannose

$$$$