Mrv0541 02231218512D          

 28 29  0  0  1  0            999 V2000
    2.9459    0.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    0.1237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5646   -0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159    0.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    0.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    0.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0897   -0.6840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5202    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015   -1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039    1.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -0.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -0.1960    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -1.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    0.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.1925    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431   -0.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249   -1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -0.1891    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680   -1.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862   -0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    0.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03258

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(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+/m0/s1

> <INCHI_KEY>
RGWHQCVHVJXOKC-SHYZEUOFSA-N

> <FORMULA>
C9H16N3O13P3

> <MOLECULAR_WEIGHT>
467.1569

> <EXACT_MASS>
466.989597149

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4289289357631785

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20574260956348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,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>
-2.9552936170590653

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.4894893372103666

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8903657049510936

> <JCHEM_PKA_STRONGEST_BASIC>
4.444787479321779

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03258

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01137

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxycytidine 5'-triphosphate

> <SYNONYMS>
2'-Deoxycytidine-5'-Triphosphate; dCTP; Deoxycytidine 5'-triphosphate; Deoxycytidine triphosphate

$$$$