Mrv0541 02231219062D          

 38 41  0  0  1  0            999 V2000
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   10.3136  -11.9915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6793   -9.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588   -9.9892    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0383  -10.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450  -10.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7726   -9.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4400   -8.6838    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9249   -9.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9551   -8.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1075   -8.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8611   -8.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5286   -8.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5286   -7.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3132   -6.9695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7981   -7.6370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6231   -7.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3132   -8.3044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5682   -9.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5682   -6.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0832   -5.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5682   -4.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3528   -5.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0672   -4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7817   -5.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7817   -5.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4962   -6.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0672   -6.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3528   -5.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6190  -12.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001391

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OCC2O[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?/m0/s1

> <INCHI_KEY>
PNHLMHWWFOPQLK-GTXIGXBOSA-N

> <FORMULA>
C16H23N5O15P2

> <MOLECULAR_WEIGHT>
587.3258

> <EXACT_MASS>
587.066588115

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
49.23640721182073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(3S,4S,6S)-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>
304.04

> <JCHEM_REFRACTIVITY>
116.20089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001391

> <GENERIC_NAME>
GDP-4-Dehydro-6-L-deoxygalactose

> <SYNONYMS>
GDP-4-dehydro-6-deoxy-D-talose; GDP-4-dehydro-6-L-deoxygalactose; GDP-4-keto-6-deoxymannose; GDP-4-keto-6-L-deoxygalactose; GDP-4-oxo-6-deoxy-D-mannose; GDP-4-oxo-6-deoxymannose

$$$$