Mrv1652306302020252D          

 39 42  0  0  0  0            999 V2000
 9997.4509 9997.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2426 9997.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7511 9999.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4660 9999.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1827 9999.6854    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.0976 9999.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.769610000.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.595710000.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.0106 9999.6875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.7252 9999.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.599510000.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.425710000.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.1565 9998.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.156510001.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5879 9999.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.873210002.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.587910000.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3633 9999.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9508 9998.4974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.7758 9998.4974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.0307 9999.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.157210000.9264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.442710000.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4427 9999.6888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.1572 9999.2764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.8717 9999.6888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10005.871710000.5139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.8687 9999.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6137 9999.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1658 9998.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9727 9998.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2278 9999.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6757 9999.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9814 9999.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.895310000.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.088310000.6821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.316610000.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9109 9997.6137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6958 9999.2774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 14 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19  1  1  1  0  0  0
 20  2  1  1  0  0  0
 21  3  1  6  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 10  1  1  0  0  0
 25 13  1  1  0  0  0
 22 14  1  6  0  0  0
 26 15  1  6  0  0  0
 27 17  1  1  0  0  0
 28 33  1  0  0  0  0
 32 33  2  0  0  0  0
 35 36  2  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 32 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 30 38  1  0  0  0  0
 39 34  1  6  0  0  0
 28 37  2  0  0  0  0
 39 19  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003351

> <DATABASE_NAME>
bmdb

> <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-LRJDVEEWSA-N

> <FORMULA>
C16H25N5O16P2

> <MOLECULAR_WEIGHT>
605.3411

> <EXACT_MASS>
605.077152801

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.04960643089578

> <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)phosphoryl)oxy]({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-5.287584132999999

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.176324364365109

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7325998238285534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6484093801081894

> <JCHEM_POLAR_SURFACE_AREA>
327.4299999999999

> <JCHEM_REFRACTIVITY>
118.51129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gdp-α-D-glucose

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003351

> <GENERIC_NAME>
GDP-glucose

> <SYNONYMS>
GDP-alpha-D-glucose; GDP-alpha-delta-glucose; GDPG; Guanosine 5-pyrophosphate; Guanosine diphosphoglucose; P-alpha-D-glucopyranosyl ester; P-alpha-delta-glucopyranosyl ester

$$$$