Mrv0541 02231219422D          

 36 38  0  0  1  0            999 V2000
   26.6177  -10.3971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.0696   -9.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9372   -9.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3682  -11.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3514   -8.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7918   -8.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2754  -10.3858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5364  -11.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8559  -11.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3551   -8.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6367   -9.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7918   -8.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4891   -9.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0637  -11.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0735   -7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6686   -9.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0735   -6.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8444   -9.8648    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.0239   -9.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8444  -10.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8444   -8.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1959   -9.8648    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3754   -9.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1921  -10.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1959   -8.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6608  -10.2693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9425   -9.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6608  -11.0899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2316  -10.2732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9425  -11.5057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3754  -11.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2316  -11.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5284   -9.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9425  -12.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5284  -11.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8970  -10.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 30 34  1  1  0  0  0
 32 35  1  6  0  0  0
 33 36  1  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003369

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

> <INCHI_KEY>
CGPHZDRCVSLMCF-JZMIEXBBSA-N

> <FORMULA>
C15H25N3O16P2

> <MOLECULAR_WEIGHT>
565.317

> <EXACT_MASS>
565.071004791

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
45.941490450985455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-5.6687219669634725

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.158312053500531

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7346226959637967

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5844091015948797

> <JCHEM_POLAR_SURFACE_AREA>
300.82

> <JCHEM_REFRACTIVITY>
108.43499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cytidine diphosphate glucose

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003369

> <GENERIC_NAME>
CDP-glucose

> <SYNONYMS>
CDP-D-Glucose

$$$$