Mrv1652306222023532D          

 46 49  0  0  1  0            999 V2000
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   -1.8505   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3984   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0865   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5941   -7.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5964   -9.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   -9.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -8.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9166   -4.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -5.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -6.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -6.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -7.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0991   -5.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0129   -6.3257    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0540   -4.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -3.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4216   -9.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -1.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -7.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  5  2  1  1  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 17 16  2  0  0  0  0
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 18  6  1  0  0  0  0
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 20 16  1  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 14 21  1  1  0  0  0
 22  7  2  0  0  0  0
  8 23  1  6  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  1  0  0  0
 27 13  1  0  0  0  0
 32  2  1  0  0  0  0
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 15 35  1  6  0  0  0
 37 28  1  0  0  0  0
 37 29  2  0  0  0  0
 37 32  1  0  0  0  0
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 38 31  2  0  0  0  0
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  4 39  1  6  0  0  0
  5 40  1  6  0  0  0
  8 41  1  1  0  0  0
  9 42  1  6  0  0  0
 10 43  1  1  0  0  0
 11 44  1  6  0  0  0
 14 45  1  6  0  0  0
 15 46  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB000347

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)O[C@@]2([H])O[C@]([H])(C)C(=O)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3O)[C@]([H])(O)[C@]1([H])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_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.011189405107416

> <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>
-1.28

> <JCHEM_LOGP>
-3.625497991999999

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1762589158164913

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7324931621412873

> <JCHEM_PKA_STRONGEST_BASIC>
-3.668913176691966

> <JCHEM_POLAR_SURFACE_AREA>
304.03999999999996

> <JCHEM_REFRACTIVITY>
116.20089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.35e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01346

> <GENERIC_NAME>
GDP-4-Dehydro-6-deoxy-D-mannose

$$$$