Mrv0541 02241203552D          

 32 33  0  0  1  0            999 V2000
    5.4878   -3.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878   -4.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -5.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -3.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -4.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -5.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023   -3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -4.9321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9167   -3.9430    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2225   -4.2206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -4.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272   -4.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1455   -5.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016   -6.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1220   -6.6149    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9425   -6.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083   -5.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358   -7.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2781   -7.4548    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.5244   -7.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0318   -7.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136   -8.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419   -2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6265   -2.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289   -2.2484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4004   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442   -2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873   -0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 10  2  0  0  0  0
 10 14  1  0  0  0  0
 14 12  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 30 32  1  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
BMDB0012310

> <DATABASE_NAME>
bmdb

> <SMILES>
CC[C@H](C)C(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1/t10-,15?/m0/s1

> <INCHI_KEY>
CUBSXOWPMAOFDG-MYHCZTBNSA-O

> <FORMULA>
C17H29N4O8P2S

> <MOLECULAR_WEIGHT>
511.447

> <EXACT_MASS>
511.118132638

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
48.10778367141567

> <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-[(2S)-1-hydroxy-2-methylbutyl]-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-5.603848042497346

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1978436598281634

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7783050503632278

> <JCHEM_PKA_STRONGEST_BASIC>
5.531111480062937

> <JCHEM_POLAR_SURFACE_AREA>
189.2

> <JCHEM_REFRACTIVITY>
130.17609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012310

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

$$$$