Mrv0541 02231216492D          

 28 29  0  0  1  0            999 V2000
   -1.3380   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    1.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    1.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    1.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4083    3.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    3.9225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0278    4.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    3.5870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6119    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    3.9995    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.4533    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    3.9995    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.0573    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    3.9995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    2.7665    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  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 13 28  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001922

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1C[C@@H](O)[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8-/m1/s1

> <INCHI_KEY>
RGWHQCVHVJXOKC-GKROBHDKSA-N

> <FORMULA>
C9H16N3O13P3

> <MOLECULAR_WEIGHT>
467.1569

> <EXACT_MASS>
466.989597149

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
35.292510539161356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2S,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-3.6348026734444794

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5373176439976692

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9467410634091911

> <JCHEM_PKA_STRONGEST_BASIC>
-0.05006454094108903

> <JCHEM_POLAR_SURFACE_AREA>
247.96999999999994

> <JCHEM_REFRACTIVITY>
85.6528

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21527

> <GENERIC_NAME>
Deoxycytidine 5'-triphosphate

$$$$