Mrv0541 02241201472D          

 25 26  0  0  1  0            999 V2000
    8.7951   -9.5474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806   -9.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2076   -8.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826  -10.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3675   -7.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3675   -8.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6530   -7.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6530   -8.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9385   -7.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9385   -8.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8356   -7.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0820   -7.0724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1682   -6.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3876   -6.7948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9751   -6.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5551   -5.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3107   -5.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082   -6.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6931   -6.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6530   -6.2474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240   -8.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6530   -9.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9385   -9.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240   -9.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5095   -9.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 14 18  1  1  0  0  0
 19 18  1  0  0  0  0
 12  5  1  1  0  0  0
 20  7  2  0  0  0  0
 21 10  2  0  0  0  0
 22  8  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011610

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@H]1O[C@H](C(O)C1O)N1C=C(CNCCS(O)(=O)=O)C(=O)NC1=S

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O8S2/c16-5-7-8(17)9(18)11(23-7)15-4-6(10(19)14-12(15)24)3-13-1-2-25(20,21)22/h4,7-9,11,13,16-18H,1-3,5H2,(H,14,19,24)(H,20,21,22)/t7-,8?,9?,11-/m1/s1

> <INCHI_KEY>
XMIFBEZRFMTGRL-NHSUTOTLSA-N

> <FORMULA>
C12H19N3O8S2

> <MOLECULAR_WEIGHT>
397.425

> <EXACT_MASS>
397.061355979

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
36.03155217107278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl}methyl)amino]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-4.2830482090669415

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.6196943805684745

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4975783992486358

> <JCHEM_PKA_STRONGEST_BASIC>
8.531472560580637

> <JCHEM_POLAR_SURFACE_AREA>
168.66

> <JCHEM_REFRACTIVITY>
87.80669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidene-3H-pyrimidin-5-yl}methyl)amino]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011610

> <GENERIC_NAME>
5-Taurinomethyl-2-thiouridine

$$$$