Mrv0541 02231218382D          

 14 14  0  0  1  0            999 V2000
   13.0171   -9.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2331   -9.6084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9799  -10.3936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1549  -10.3953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8982   -9.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4662  -11.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6714  -11.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -9.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2276   -9.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7143   -7.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7550   -8.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1869   -8.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5646   -9.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9710   -8.2877    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  6  0  0  0
  5 13  1  0  0  0  0
  5  8  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000618

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m0/s1

> <INCHI_KEY>
KTVPXOYAKDPRHY-OWMBCFKOSA-N

> <FORMULA>
C5H11O8P

> <MOLECULAR_WEIGHT>
230.1098

> <EXACT_MASS>
230.01915384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.230933190703922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.425770307333333

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248502666590342

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2226866612133929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.680084519580305

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
40.8338

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000618

> <GENERIC_NAME>
D-Ribulose 5-phosphate

> <SYNONYMS>
alpha-D-Ribose 5-phosphate; D-Ribulose 5-phosphate; D-Ribulose 5-phosphic acid; erythro-Pentulose 5-phosphate; Ribulose 5-phosphate; Ribulose phosphate

$$$$