Mrv0541 02231219112D          

 30 31  0  0  0  0            999 V2000
   13.1760   -3.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9009   -4.2169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4369   -4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2480   -4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5232   -3.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9871   -3.2885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6399   -2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1619   -5.6218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7841   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5952   -5.1699    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.1939   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9187   -5.3436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7681   -4.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9501   -4.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5562   -3.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3358   -3.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1380   -4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7057   -3.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5080   -3.7198    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0757   -3.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7426   -4.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2734   -2.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5449   -4.7030    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.7795   -5.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1125   -4.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3103   -3.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5818   -5.6862    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8164   -6.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1494   -5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3472   -4.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 14 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
YMDB00775

> <DATABASE_NAME>
YMDB

> <SMILES>
CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1

> <INCHI_KEY>
IWLROWZYZPNOFC-UHFFFAOYSA-O

> <FORMULA>
C12H20N4O10P3S

> <MOLECULAR_WEIGHT>
505.294

> <EXACT_MASS>
505.011298106

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.5225999109141

> <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({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-6.807120897774407

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.518830274477954

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8970077952146629

> <JCHEM_PKA_STRONGEST_BASIC>
5.53443367019579

> <JCHEM_POLAR_SURFACE_AREA>
215.49999999999997

> <JCHEM_REFRACTIVITY>
106.01839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiamin triphosphate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00775

> <GENERIC_NAME>
Thiamine triphosphate

> <SYNONYMS>
Thiamin triphosphate; thiamine triphosphate

$$$$