Mrv1572004221605382D          

 38 39  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 15  1  1  4  0  0  0
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 32 16  1  0  0  0  0
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 35 13  2  0  0  0  0
 36 14  2  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 38 37  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019334

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(N(CC1=CN=C(C)NC1=N)C=O)=C(CCO)SSC(CCO)=C(C)N(CC1=CN=C(C)NC1=N)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)

> <INCHI_KEY>
GFEGEDUIIYDMOX-UHFFFAOYSA-N

> <FORMULA>
C24H34N8O4S2

> <MOLECULAR_WEIGHT>
562.71

> <EXACT_MASS>
562.214443955

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.138177867513186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{5-hydroxy-3-[(5-hydroxy-2-{N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl)disulfanyl]pent-2-en-2-yl}-N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamide

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
-3.451354808666666

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.064112274853416

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.462053503693511

> <JCHEM_PKA_STRONGEST_BASIC>
3.1884495353455833

> <JCHEM_POLAR_SURFACE_AREA>
177.55999999999997

> <JCHEM_REFRACTIVITY>
176.8142

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-hydroxy-3-[(5-hydroxy-2-{N-[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl]formamido}pent-2-en-3-yl)disulfanyl]pent-2-en-2-yl}-N-[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl]formamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Thiamine disulfide

> <CAS>
67-16-3

$$$$