
  Mrv0541 02231218572D          

 39 42  0  0  1  0            999 V2000
    3.7694    1.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -0.2119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2538    2.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    1.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    0.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158   -0.9878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7731    2.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -0.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6908   -0.9878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0041   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    2.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    3.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    1.2716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -1.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234   -0.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -0.3557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -0.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -1.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    0.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.3557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691   -0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -1.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402    0.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -0.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7997   -0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -1.5895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5149   -0.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7997   -2.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3691   -2.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149   -1.5895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2189   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -2.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189   -2.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508   -0.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 26  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  1  0  0  0
 32 35  1  0  0  0  0
 32 36  1  1  0  0  0
 33 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000279

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1

> <INCHI_KEY>
MVMSCBBUIHUTGJ-GDJBGNAASA-N

> <FORMULA>
C16H25N5O16P2

> <MOLECULAR_WEIGHT>
605.3411

> <EXACT_MASS>
605.077152801

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
48.769064375283506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-5.497895907949359

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.918828421589363

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.310665710567433

> <JCHEM_PKA_STRONGEST_BASIC>
3.1859734485858957

> <JCHEM_POLAR_SURFACE_AREA>
327.43

> <JCHEM_REFRACTIVITY>
118.51129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanosine diphosphomannose

> <JCHEM_VEBER_RULE>
0

$$$$
