Mrv1652306172222092D
26 26 0 0 1 0 999 V2000
2.0198 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9976 0.2480 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.4679 -0.7916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.9580 0.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6725 -0.1974 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.1626 1.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2632 -0.3230 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.3673 0.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6329 0.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4283 -0.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2022 0.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2130 -0.0070 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 0.5872 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.8153 0.2901 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 1.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1673 1.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 0.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 -0.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
3 6 1 6 0 0 0
4 7 1 6 0 0 0
8 5 1 0 0 0 0
16 1 1 0 0 0 0
17 2 1 0 0 0 0
17 5 1 0 0 0 0
20 9 1 0 0 0 0
20 10 1 0 0 0 0
20 11 2 0 0 0 0
20 18 1 0 0 0 0
21 12 1 0 0 0 0
21 13 2 0 0 0 0
21 16 1 0 0 0 0
21 19 1 0 0 0 0
22 14 1 0 0 0 0
22 15 2 0 0 0 0
22 18 1 0 0 0 0
22 19 1 0 0 0 0
2 23 1 6 0 0 0
3 24 1 1 0 0 0
4 25 1 1 0 0 0
26 5 1 0 0 0 0
M CHG 4 9 -1 10 -1 12 -1 14 -1
M END
> <DATABASE_ID>
MMDBc0055875
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C1(O)O[C@]([H])(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C5H13O14P3/c6-3-2(17-5(8)4(3)7)1-16-21(12,13)19-22(14,15)18-20(9,10)11/h2-8H,1H2,(H,12,13)(H,14,15)(H2,9,10,11)/p-4/t2-,3-,4-,5?/m1/s1
> <INCHI_KEY>
ZJJBHGDNOZLBIL-SOOFDHNKSA-J
> <FORMULA>
C5H9O14P3
> <MOLECULAR_WEIGHT>
386.036
> <EXACT_MASS>
385.922710283
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
26.087342343612267
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(phosphonooxy)({[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphono}oxy)phosphinate
> <JCHEM_LOGP>
-3.269367265333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.5314733923024346
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952809846251513
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6800847325926993
> <JCHEM_POLAR_SURFACE_AREA>
241.05999999999995
> <JCHEM_REFRACTIVITY>
58.09280000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
phosphonooxy({[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphono}oxy)phosphinate
> <JCHEM_VEBER_RULE>
0
$$$$