Mrv0541 05311207052D          

 43 45  0  0  0  0            999 V2000
    3.5691    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    7.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    6.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    3.8205    0.0000 C   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4188   11.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1904    6.6937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704    5.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0319   10.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8603    9.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0757    9.5823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7252    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   10.1343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5758    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    4.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    5.2416    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   10.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    9.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    8.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    3.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    6.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    7.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    8.7951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3134    8.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    9.2439    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6342   10.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    9.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    8.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    8.0105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    9.0724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   11.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    7.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    7.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    6.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   11.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   10.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    9.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    9.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  6  0  0  0
  9  5  1  0  0  0  0
 10  3  1  1  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19  6  2  0  0  0  0
 11 19  1  1  0  0  0
 19 17  1  0  0  0  0
  9 20  1  1  0  0  0
 12 21  1  6  0  0  0
 13 22  1  6  0  0  0
 14 23  1  6  0  0  0
 24 15  1  0  0  0  0
 25 17  2  0  0  0  0
 30  8  1  0  0  0  0
 30 16  1  0  0  0  0
 31 10  1  0  0  0  0
 31 11  1  0  0  0  0
 16 32  1  6  0  0  0
 34  4  1  0  0  0  0
 34 26  2  0  0  0  0
 34 27  1  0  0  0  0
 34 33  1  0  0  0  0
 35 28  2  0  0  0  0
 35 29  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  1  0  0  0  0
  8 36  1  1  0  0  0
  9 37  1  6  0  0  0
 10 38  1  6  0  0  0
 11 39  1  6  0  0  0
 12 40  1  1  0  0  0
 13 41  1  1  0  0  0
 14 42  1  1  0  0  0
 16 43  1  1  0  0  0
M  CHG  4   7   1  19   1  27  -1  29  -1
M  END
> <DATABASE_ID>
M2MDB001344

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(O)C[C@]([H])(O[C@@]1([H])CCP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)[N+]1=C[C+](C)C(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O14P2/c1-7-6-19(17(25)18-15(7)24)11-5-9(20)10(31-11)3-4-34(26,27)33-35(28,29)32-16-14(23)13(22)12(21)8(2)30-16/h6,8-14,16,20-23H,3-5H2,1-2H3,(H-2,18,24,25,26,27,28,29)/t8-,9-,10-,11-,12+,13+,14+,16+/m0/s1

> <INCHI_KEY>
NQGLMWQXKRELIQ-AYDVIBIJSA-N

> <FORMULA>
C17H26N2O14P2

> <MOLECULAR_WEIGHT>
544.3409

> <EXACT_MASS>
544.085926574

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
47.31362182439833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-1-[(2S,4S,5S)-4-hydroxy-5-[2-({[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl phosphonato]oxy}phosphinato)ethyl]oxolan-2-yl]-5-methyl-2-oxo-2,5-dihydro-1λ⁵-pyrimidine-1,5-bis(ylium)

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-7.3437121624036905

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.8518445335599734

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.751552633944635

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2757960109653688

> <JCHEM_POLAR_SURFACE_AREA>
250.76999999999995

> <JCHEM_REFRACTIVITY>
108.27859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-1-[(2S,4S,5S)-4-hydroxy-5-(2-{[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl phosphonato]oxyphosphinato}ethyl)oxolan-2-yl]-5-methyl-2-oxo-5H-1λ⁵-pyrimidine-1,5-bis(ylium)

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20537

> <GENERIC_NAME>
TDP-Rhamnose

$$$$