Mrv1652304221919012D          

 34 35  0  0  1  0            999 V2000
  -14.0702   10.7435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7347    9.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9142    9.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5786    9.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7582    9.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0636    8.4825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8841    8.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2196    9.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7280    7.7288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9210    7.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8348    6.7368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1203    6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4059    6.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6914    6.3243    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1039    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2789    7.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9769    5.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2624    6.3243    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8499    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6749    7.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5480    6.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8335    6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1190    6.7368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1190    7.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046    6.3243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4046    5.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    6.7368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6901    7.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    6.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5885    6.4012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7600    5.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1405    7.0143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.9610    6.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END
> <DATABASE_ID>
YMDB00867

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/t6-,7+,8+,10-,11+,12+,13+/m0/s1

> <INCHI_KEY>
DPJKHFICSGCNIR-HRENORGGSA-N

> <FORMULA>
C14H25N3O15P2

> <MOLECULAR_WEIGHT>
537.3069

> <EXACT_MASS>
537.076090169

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.37122842902403

> <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,3S,4S)-2,3,4,5-tetrahydroxypentyl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-5.546027910000001

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2716914228409646

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.863228048328863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03201053426432565

> <JCHEM_POLAR_SURFACE_AREA>
291.59

> <JCHEM_REFRACTIVITY>
104.95270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cdp ribitol

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00867

> <GENERIC_NAME>
CDP-ribitol

> <SYNONYMS>
CDP 5-ester with D-ribitol; Cdp ribitol; CDP-L-ribitol; CDPribitol; Cytidine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribitol; Cytidine diphosphate ribitol

$$$$