
  Mrv0541 02231219042D          

 38 41  0  0  1  0            999 V2000
    4.0009    1.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592   -0.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4883    1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    1.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895    0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -0.8626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0044    2.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -0.0772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2793   -0.8626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5872   -1.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    2.3529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    3.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    1.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -1.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -0.3682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -0.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -1.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    0.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -0.3682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405   -0.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -1.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    0.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -0.7820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3523   -1.6130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0710   -0.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -2.0338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6405   -2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -0.7820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7828   -1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746   -2.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4948   -0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4948   -2.0197    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
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  1  0  0  0
 34 37  1  1  0  0  0
 35 38  2  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
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000347

> <DATABASE_NAME>
M2MDB

> <SMILES>
C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@@H](O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1

> <INCHI_KEY>
PNHLMHWWFOPQLK-BKUUWRAGSA-N

> <FORMULA>
C16H23N5O15P2

> <MOLECULAR_WEIGHT>
587.3258

> <EXACT_MASS>
587.066588115

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
47.99604574824148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <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)phosphoryl)oxy]({[(2R,3S,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-3.8358209100502565

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9187618016523595

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3106253219983657

> <JCHEM_PKA_STRONGEST_BASIC>
3.185909451986589

> <JCHEM_POLAR_SURFACE_AREA>
304.03999999999996

> <JCHEM_REFRACTIVITY>
116.20089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gdp-4-keto-6-deoxymannose

> <JCHEM_VEBER_RULE>
0

$$$$
