Mrv0541 07171214072D
13 13 0 0 1 0 999 V2000
15.9078 -12.3959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2380 -11.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6542 -13.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6910 -12.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5758 -12.3959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8255 -13.1868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5121 -12.1387 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.7963 -12.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3412 -13.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3332 -12.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5084 -11.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5084 -12.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6260 -11.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 6 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 1 0 0 0
6 9 1 6 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 13 1 0 0 0 0
5 6 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0054164
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@H]1O[C@@H](C[C@@H]1O)OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1
> <INCHI_KEY>
KBDKAJNTYKVSEK-VPENINKCSA-N
> <FORMULA>
C5H11O7P
> <MOLECULAR_WEIGHT>
214.1104
> <EXACT_MASS>
214.024239218
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
17.344215869263515
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-2.14
> <JCHEM_LOGP>
-1.5251322443333333
> <ALOGPS_LOGS>
-0.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.425838614205934
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3651983750806824
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9789480049262043
> <JCHEM_POLAR_SURFACE_AREA>
116.45
> <JCHEM_REFRACTIVITY>
39.3231
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.76e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-deoxy-α-D-ribose 1-phosphate
> <JCHEM_VEBER_RULE>
0
$$$$