Mrv1533006051502352D
18 18 0 0 1 0 999 V2000
14.5174 -9.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7516 -9.5635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0730 -9.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4942 -10.3081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4118 -9.5286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6693 -10.3081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6253 -9.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0093 -9.8314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1741 -9.8314 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.3424 -9.8314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1707 -10.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1707 -8.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2086 -9.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3818 -9.0996 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.3818 -9.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3818 -8.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9731 -10.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1880 -10.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
5 6 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
1 14 1 0 0 0 0
4 17 1 6 0 0 0
6 18 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB005129
> <DATABASE_NAME>
M2MDB
> <SMILES>
CP(O)(=O)O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/t3-,4-,5-,6-/m1/s1
> <INCHI_KEY>
RITBIFGLPRFTSB-KVTDHHQDSA-N
> <FORMULA>
C6H14O10P2
> <MOLECULAR_WEIGHT>
308.116
> <EXACT_MASS>
308.006220647
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
23.926262327896
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[hydroxy(methyl)phosphoryl]oxy}oxolan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-1.45
> <JCHEM_LOGP>
-2.6977081359999993
> <ALOGPS_LOGS>
-1.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.5709245679146573
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9641441996735907
> <JCHEM_PKA_STRONGEST_BASIC>
-3.680853315983626
> <JCHEM_POLAR_SURFACE_AREA>
162.98
> <JCHEM_REFRACTIVITY>
54.2328
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.92e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[hydroxy(methyl)phosphoryl]oxy}oxolan-2-yl]methoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23846
> <GENERIC_NAME>
alpha-D-Ribose 1-methylphosphonate 5-phosphate
$$$$