Mrv2104 05272301582D
15 15 0 0 0 0 999 V2000
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 -1.2375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.3184 -1.2375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
4 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
2 14 1 0 0 0 0
M CHG 2 8 -1 9 -1
M END
> <DATABASE_ID>
NP0339763
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1OC(OP([O-])([O-])=O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/p-2
> <INCHI_KEY>
PTVXQARCLQPGIR-UHFFFAOYNA-L
> <FORMULA>
C6H11O8P
> <MOLECULAR_WEIGHT>
242.121
> <EXACT_MASS>
242.020251472
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
19.32593507655354
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-methyloxan-2-yl phosphate
> <JCHEM_LOGP>
-2.009195282666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.219259191809283
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1557140415655103
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122141760290893
> <JCHEM_POLAR_SURFACE_AREA>
142.34
> <JCHEM_REFRACTIVITY>
43.0092
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-methyloxan-2-yl phosphate
> <JCHEM_VEBER_RULE>
0
$$$$