Mrv1652306172222222D
18 17 0 0 1 0 999 V2000
-2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -2.1434 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 5 1 0 0 0 0
5 7 1 1 0 0 0
8 1 1 0 0 0 0
4 9 1 1 0 0 0
10 6 2 0 0 0 0
11 6 1 0 0 0 0
14 2 1 0 0 0 0
15 3 1 0 0 0 0
16 12 1 0 0 0 0
16 13 2 0 0 0 0
16 14 1 0 0 0 0
16 15 1 0 0 0 0
4 17 1 1 0 0 0
5 18 1 1 0 0 0
M CHG 1 11 -1
M END
> <DATABASE_ID>
MMDBc0056311
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CO)COP(O)(=O)OC[C@]([H])(N)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4-,5+/m1/s1
> <INCHI_KEY>
ZWZWYGMENQVNFU-UHNVWZDZSA-M
> <FORMULA>
C6H13NO8P
> <MOLECULAR_WEIGHT>
258.143
> <EXACT_MASS>
258.038426961
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
20.98892661791974
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)propanoate
> <JCHEM_LOGP>
-4.308619109424487
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.2134312355208756
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.508008393069721
> <JCHEM_PKA_STRONGEST_BASIC>
9.37658104597518
> <JCHEM_POLAR_SURFACE_AREA>
162.37
> <JCHEM_REFRACTIVITY>
60.4881
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
$$$$