Mrv1652307092019462D          

 15 15  0  0  0  0            999 V2000
 9998.614010000.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.899410000.4574    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3130 9999.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.180710000.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4877 9999.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0828 9999.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.380510000.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8733 9999.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.095910000.4574    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10002.809210000.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.994110000.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.326710000.4660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.5816 9999.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.4066 9999.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.661510000.4660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12  1  1  1  0  0  0
 13  6  1  1  0  0  0
 15  7  1  6  0  0  0
 14  8  1  1  0  0  0
M  END
> <DATABASE_ID>
YMDB00961

> <DATABASE_NAME>
YMDB

> <SMILES>
CSC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
JTFITTQBRJDSTL-KVTDHHQDSA-N

> <FORMULA>
C6H13O7PS

> <MOLECULAR_WEIGHT>
260.202

> <EXACT_MASS>
260.011959972

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.384275965480278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-0.9432991613333329

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.219263382330931

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1557362714105084

> <JCHEM_PKA_STRONGEST_BASIC>
-3.659561681639288

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
51.667399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00961

> <GENERIC_NAME>
S-Methyl-5-thio-alpha-D-ribose 1-phosphate

> <SYNONYMS>
5-methylthio-d-ribose 1-phosphate; 5-S-methyl-1-O-phosphono-5-thio-alpha-D-ribofuranose; S-Methyl-5-thio-5-deoxy-D-ribose 1-phosphate; S-Methyl-5-thio-alpha-D-ribose 1-phosphate; S-Methyl-5-thio-D-ribose 1-phosphate; s5-methyl-5-thio-d-ribose 1-phosphate

$$$$