Mrv0541 02231220542D          
 
 32 33  0  0  0  0            999 V2000
   18.2281  -14.6785    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.6068  -13.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8098  -15.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5119  -14.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4192  -14.0795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.2348  -13.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5432  -14.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7168  -16.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7992  -14.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4156  -13.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6893  -12.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2765  -15.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7992  -15.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0763  -14.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9685  -14.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0763  -15.9352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5119  -15.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3670  -14.6821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7018  -15.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3670  -15.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3938  -14.7543    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6544  -15.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1271  -15.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6451  -15.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8192  -14.6854    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.5490  -15.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0705  -15.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3938  -13.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8192  -13.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0438  -12.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2132  -12.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4965  -11.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  5  7  1  0  0  0  0
 18 20  1  0  0  0  0
 21 28  2  0  0  0  0
 25 29  2  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
BMDB0006865

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CC(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1

> <INCHI_KEY>
OZAWOYZVNPQFFO-UHFFFAOYSA-O

> <FORMULA>
C17H29N4O8P2S

> <MOLECULAR_WEIGHT>
511.447

> <EXACT_MASS>
511.118132638

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
48.363491706368734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxy-3-methylbutyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-5.681656853057487

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.197843689193029

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.778305052338096

> <JCHEM_PKA_STRONGEST_BASIC>
5.531117974727769

> <JCHEM_POLAR_SURFACE_AREA>
189.2

> <JCHEM_REFRACTIVITY>
130.2531

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxy-3-methylbutyl)-4-methyl-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006865

> <GENERIC_NAME>
3-Methyl-1-hydroxybutyl-ThPP

> <SYNONYMS>
3-Methyl-1-hydroxybutyl-TPP

$$$$