
  Mrv0541 10231212572D          

 44 46  0  0  0  0            999 V2000
    0.4309    2.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    8.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    8.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    5.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    8.8327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8057    8.1907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1451    5.0259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3896    2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674    8.8615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4777    5.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8102    5.0259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6302    8.1619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0652    4.2413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6070    7.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402    3.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    7.4047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8745    1.5715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    3.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    9.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    9.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    9.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    6.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    5.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218    6.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571    7.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    4.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408    5.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    7.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    6.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    4.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    7.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705    6.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    6.3428    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    8.8040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    8.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    5.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    9.5612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    6.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    5.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    8.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    4.3704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  1  0  0  0
  9  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  6  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 17  3  1  0  0  0  0
 17 15  1  6  0  0  0
 18  9  2  0  0  0  0
 19  9  1  0  0  0  0
 19 16  2  0  0  0  0
 20  2  1  0  0  0  0
 14 20  1  1  0  0  0
 20 16  1  0  0  0  0
 21  4  1  0  0  0  0
  6 22  1  6  0  0  0
  7 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 12 26  1  6  0  0  0
 27 15  2  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 32  5  1  0  0  0  0
 33  8  1  0  0  0  0
 33 14  1  0  0  0  0
 34 13  1  0  0  0  0
 34 17  1  0  0  0  0
 17 35  1  1  0  0  0
 36 30  1  0  0  0  0
 36 31  2  0  0  0  0
 36 32  1  0  0  0  0
 36 35  1  0  0  0  0
  6 37  1  1  0  0  0
  7 38  1  1  0  0  0
  8 39  1  6  0  0  0
 10 40  1  1  0  0  0
 11 41  1  1  0  0  0
 12 42  1  1  0  0  0
 13 43  1  1  0  0  0
 14 44  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000981

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(CO)[C@@]1([H])O[C@@](C[C@@]([H])(O)[C@@]1([H])O)(OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1

> <INCHI_KEY>
YWWJKULNWGRYAS-XKKDATLGSA-N

> <FORMULA>
C17H26N3O15P

> <MOLECULAR_WEIGHT>
543.3732

> <EXACT_MASS>
543.110153689

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
47.018019869950834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5R,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-5.252182824276734

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8936329620034904

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4350666199284978

> <JCHEM_PKA_STRONGEST_BASIC>
2.4107109970573273

> <JCHEM_POLAR_SURFACE_AREA>
292.58000000000004

> <JCHEM_REFRACTIVITY>
119.7688

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,6R)-2-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
