
  Mrv0541 08131209062D          

 70 72  0  0  0  0            999 V2000
   11.1592   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4010   -6.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6473   -6.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9217   -2.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1092   -1.4586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2342   -5.7454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4872   -7.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8986   -6.4991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2842   -1.4586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5117   -7.0511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8717   -2.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1592   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2262   -6.6386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3342   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0661   -7.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -0.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -1.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8198   -8.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9799   -6.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2409   -7.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0917   -6.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4255   -7.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9217   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3987   -8.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0547   -5.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1717   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -4.3164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -3.6020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7467   -0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217   -0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4772   -0.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4748   -6.0677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5089   -3.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1915   -6.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4274   -0.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7415   -7.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2397   -2.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2694   -7.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  4  0  0  0
 13  4  1  0  0  0  0
 14  8  1  1  0  0  0
 15  9  1  1  0  0  0
 16  6  1  0  0  0  0
 17  5  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 21  1  0  0  0  0
 26 13  1  0  0  0  0
 27 18  1  0  0  0  0
 29 10  1  4  0  0  0
 29 24  2  0  0  0  0
 30 12  2  0  0  0  0
 18 30  1  6  0  0  0
 13 31  1  6  0  0  0
 31 23  2  0  0  0  0
 32 16  2  0  0  0  0
 32 28  1  0  0  0  0
 33  7  1  0  0  0  0
 25 33  1  1  0  0  0
 33 28  1  0  0  0  0
 34  8  1  0  0  0  0
 35 12  1  0  0  0  0
 36 16  1  0  0  0  0
 37 17  2  0  0  0  0
 38 17  1  0  0  0  0
 19 39  1  6  0  0  0
 20 40  1  6  0  0  0
 21 41  1  6  0  0  0
 23 42  1  4  0  0  0
 43 24  1  0  0  0  0
 44 26  2  0  0  0  0
 45 26  1  0  0  0  0
 46 28  2  0  0  0  0
 51  9  1  0  0  0  0
 52 11  1  0  0  0  0
 22 52  1  1  0  0  0
 53 15  1  0  0  0  0
 53 25  1  0  0  0  0
 54 14  1  0  0  0  0
 54 27  1  0  0  0  0
 55 27  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
 57 56  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
 58 55  1  0  0  0  0
 58 56  1  0  0  0  0
 59 10  1  0  0  0  0
 60 11  1  0  0  0  0
 13 61  1  6  0  0  0
 14 62  1  6  0  0  0
 15 63  1  6  0  0  0
 18 64  1  1  0  0  0
 19 65  1  1  0  0  0
 20 66  1  1  0  0  0
 21 67  1  1  0  0  0
 22 68  1  6  0  0  0
 25 69  1  6  0  0  0
 70 27  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000649

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC([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@]1([H])N=C(C)O)C(O)=NC([H])(C)C(O)=N[C@]([H])(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10?,11?,13-,14-,15-,18-,19-,20-,21-,22-,25-,27?/m1/s1

> <INCHI_KEY>
OJZCATPXPWFLHF-KLRXSBOASA-N

> <FORMULA>
C28H43N5O23P2

> <MOLECULAR_WEIGHT>
879.6082

> <EXACT_MASS>
879.182405731

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
76.88945399770212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({2-[(2-{[(3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene}amino)pentanedioic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-3.194644732333334

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.94733103156447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7239730087829743

> <JCHEM_POLAR_SURFACE_AREA>
436.1700000000001

> <JCHEM_REFRACTIVITY>
180.1588000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({2-[(2-{[(3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene}amino)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
