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>
BMDB0001512
> <DATABASE_NAME>
bmdb
> <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
> <BMDB_ID>
BMDB0001512
> <GENERIC_NAME>
Thiamin triphosphate
> <SYNONYMS>
Thiamin triphosphate; Thiamin triphosphic acid; Thiamine triphosphate
$$$$