Mrv0541 02241222352D
16 16 0 0 1 0 999 V2000
0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 2 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 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 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 0.8250 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
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 O 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
1.4289 1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 6 0 0 0
2 1 1 0 0 0 0
2 12 1 6 0 0 0
2 3 1 0 0 0 0
1 4 1 0 0 0 0
4 8 1 1 0 0 0
3 5 1 0 0 0 0
5 10 1 1 0 0 0
4 6 1 0 0 0 0
5 6 1 0 0 0 0
6 9 1 6 0 0 0
10 11 1 0 0 0 0
12 15 1 0 0 0 0
15 13 2 0 0 0 0
15 14 1 0 0 0 0
15 16 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031727
> <DATABASE_NAME>
MIME
> <SMILES>
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1
> <INCHI_KEY>
YMJBYRVFGYXULK-QZABAPFNSA-N
> <FORMULA>
C6H14NO8P
> <MOLECULAR_WEIGHT>
259.151
> <EXACT_MASS>
259.045702941
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
21.237894289193314
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-2.59
> <JCHEM_LOGP>
-4.175617677240273
> <ALOGPS_LOGS>
-0.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.242011904159365
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.178810463362137
> <JCHEM_PKA_STRONGEST_BASIC>
8.692592555712746
> <JCHEM_POLAR_SURFACE_AREA>
162.7
> <JCHEM_REFRACTIVITY>
48.453799999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.51e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
α-D-glucosamine 1-phosphate
> <JCHEM_VEBER_RULE>
0
$$$$