Mrv1652307092019182D          

 28 29  0  0  0  0            999 V2000
   -2.6678    1.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    0.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.3105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.2981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    0.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -0.2981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264   -1.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -0.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    0.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2012    0.8782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3762    0.8782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1213    0.0936    0.0000 C   0  0  1  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 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 23  1  0  0  0  0
 22 23  1  0  0  0  0
 18 16  2  0  0  0  0
 20 17  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 26  1  1  6  0  0  0
 25 23  1  1  0  0  0
 28  3  1  1  0  0  0
 27  2  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022691

> <DATABASE_NAME>
foodb

> <SMILES>
NCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1

> <INCHI_KEY>
WVIMUEUQJFPNDK-PEBGCTIMSA-N

> <FORMULA>
C11H20N4O11P2

> <MOLECULAR_WEIGHT>
446.2442

> <EXACT_MASS>
446.060380526

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43584891825323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-4.126623927949734

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.5490577422693175

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7663510536433256

> <JCHEM_PKA_STRONGEST_BASIC>
9.998799418056006

> <JCHEM_POLAR_SURFACE_AREA>
237.67999999999995

> <JCHEM_REFRACTIVITY>
100.13519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022691

> <GENERIC_NAME>
CDP-Ethanolamine

$$$$