Mrv0541 10241208092D          

 24 25  0  0  0  0            999 V2000
   -5.6509   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -0.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.4867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122    2.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    2.8935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    1.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  6  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 10 14  1  6  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
  7 16  1  1  0  0  0
  8 17  1  1  0  0  0
 18  9  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  6  0  0  0
  8 23  1  6  0  0  0
 10 24  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001081

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@]1(CO)O[C@]([H])(N2C=C(CNC)C(O)=NC2=S)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O5S/c1-12-2-5-3-14(11(20)13-9(5)18)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,20)/t6-,7-,8-,10-/m0/s1

> <INCHI_KEY>
HXVKEKIORVUWDR-GHCJXIJMSA-N

> <FORMULA>
C11H17N3O5S

> <MOLECULAR_WEIGHT>
303.335

> <EXACT_MASS>
303.088891359

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.608750541132473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-[(methylamino)methyl]-1,2-dihydropyrimidine-2-thione

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-3.303891551916258

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.55597576317983

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.739826938854929

> <JCHEM_PKA_STRONGEST_BASIC>
9.220828717973758

> <JCHEM_POLAR_SURFACE_AREA>
117.78000000000002

> <JCHEM_REFRACTIVITY>
73.4421

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-[(methylamino)methyl]pyrimidine-2-thione

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20238

> <GENERIC_NAME>
5-Methylaminomethyl-2-thiouridine

$$$$