Mrv0541 10211212562D          

 45 47  0  0  0  0            999 V2000
    1.7044   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8043    3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1912    2.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8839   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1516    3.6788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3266    3.6788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4066    2.8941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0717    2.8941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0333   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5889    2.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3627    1.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -4.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    4.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417    4.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    1.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -0.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    2.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225    1.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391    2.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    2.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    0.7703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155    1.8322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7540    3.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    0.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    0.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5483    4.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    0.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4272    4.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7552    3.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4883    3.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  1  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  6  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16  7  2  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 13 17  1  1  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
  5 19  1  6  0  0  0
 20  7  1  0  0  0  0
  8 21  1  6  0  0  0
  9 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 25 15  2  0  0  0  0
 30  4  1  0  0  0  0
 31  6  1  0  0  0  0
 31 13  1  0  0  0  0
 32 12  1  0  0  0  0
 32 14  1  0  0  0  0
 14 33  1  6  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 28  1  0  0  0  0
 36 29  2  0  0  0  0
 36 33  1  0  0  0  0
 36 34  1  0  0  0  0
  5 37  1  6  0  0  0
  6 38  1  6  0  0  0
  8 39  1  1  0  0  0
  9 40  1  6  0  0  0
 10 41  1  1  0  0  0
 11 42  1  1  0  0  0
 12 43  1  1  0  0  0
 13 44  1  6  0  0  0
 14 45  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB000645

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(CO)[C@]1([H])O[C@]([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC(O)=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

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

> <INCHI_KEY>
ZQLQOXLUCGXKHS-SIAUPFDVSA-N

> <FORMULA>
C15H24N2O17P2

> <MOLECULAR_WEIGHT>
566.3018

> <EXACT_MASS>
566.055020376

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
46.190932117700484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-4.629107274333333

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.156302918672475

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.732598772098994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5245223570585527

> <JCHEM_POLAR_SURFACE_AREA>
295.03000000000003

> <JCHEM_REFRACTIVITY>
106.77749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp-D-galacto-1,4-furanose

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB04165

> <GENERIC_NAME>
UDP-D-Galacto-1,4-furanose

$$$$