Mrv0541 08131209022D          

 45 47  0  0  0  0            999 V2000
    1.8111    3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5139    5.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9008    5.7602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5253    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9906    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0723    6.5672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4592    7.1192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1904    6.6937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6746    6.8643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4454    5.9090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5031    6.0573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1400    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    3.2393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    4.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    5.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2985    5.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8570    6.8221    0.0000 O   0  0  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
    9.6308    7.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    6.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0615    7.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    6.0815    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9626    5.8669    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4527    7.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5533    5.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    6.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    6.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1162    5.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185    5.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4923    6.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077    6.6515    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    6.3544    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.5509    6.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    7.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8373    6.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    7.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2439    7.3742    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
    8.8461    7.6713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    6.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900    6.6093    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  1  0  0  0
  6  4  1  1  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  7  2  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18  2  1  0  0  0  0
 13 18  1  1  0  0  0
 18 15  1  0  0  0  0
 19  3  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  6  0  0  0
 10 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  6  0  0  0
 25 15  1  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  5  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  1  0  0  0
 10 41  1  6  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  CHG  2  25  -1  26  -1
M  END
> <DATABASE_ID>
M2MDB000569

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(COP([O-])(=O)OP(O)(=O)O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)O[C@@]([H])(N2C=CC(=N)N=C2[O-])[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

> <INCHI_KEY>
CGPHZDRCVSLMCF-JZMIEXBBSA-L

> <FORMULA>
C15H23N3O16P2

> <MOLECULAR_WEIGHT>
563.3011

> <EXACT_MASS>
563.055354727

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
46.148680521874766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[hydroxy({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl phosphonato]oxy}methyl)oxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-olate

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-5.985842775894131

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.150749871656981

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6682640339236743

> <JCHEM_PKA_STRONGEST_BASIC>
3.264618244679447

> <JCHEM_POLAR_SURFACE_AREA>
307.4700000000001

> <JCHEM_REFRACTIVITY>
129.27609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[({hydroxy[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl phosphonato}oxy)methyl]oxolan-2-yl]-4-iminopyrimidin-2-olate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB04033

> <GENERIC_NAME>
CDPglucose

$$$$