Mrv1572004221603482D          

 21 15  0  0  0  0            999 V2000
   -1.3803   -0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104   -1.8354    0.0000 C   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
   -0.7969   -1.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -0.8822    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9636   -1.4656    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3907    0.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104   -3.0021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1563   -3.0021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1563   -1.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104   -0.2416    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4271    0.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    0.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -0.6687    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -2.4188    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -0.0281    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.0957    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.2625    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.5938   -3.5855    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.7397   -3.5855    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8073   -0.4552    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
 14  1  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  2  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16  3  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
M  CHG  8   5  -1   6  -1   8  -1   9  -1  11  -1  17   1  18   1  19   1
M  CHG  2  20   1  21   1
M  END
> <DATABASE_ID>
CHEM011007

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[Na+].[Na+].[Na+].OP([O-])(=O)CN(CP([O-])([O-])=O)CP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H12NO9P3.5Na/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;;;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);;;;;/q;5*+1/p-5

> <INCHI_KEY>
OSBMVGFXROCQIZ-UHFFFAOYSA-I

> <FORMULA>
C3H7NNa5O9P3

> <MOLECULAR_WEIGHT>
408.957

> <EXACT_MASS>
408.8822132

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.296797876892914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentasodium {[(hydrogen phosphonatomethyl)(phosphonatomethyl)amino]methyl}phosphonate

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-3.1302878746666662

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.5575098802080665

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.080073031394817

> <JCHEM_PKA_STRONGEST_BASIC>
-4.31768034024119

> <JCHEM_POLAR_SURFACE_AREA>
189.98

> <JCHEM_REFRACTIVITY>
46.10970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentasodium [(hydrogen phosphonatomethyl)(phosphonatomethyl)amino]methylphosphonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phosphonic acid, [nitrilotris(methylene)]tris-, pentasodium salt

> <CAS>
2235-43-0

> <SYNONYMS>
pentasodium {[(hydrogen phosphonatomethyl)(phosphonatomethyl)amino]methyl}phosphonate; [Nitrilotris(methylene)]tris-phosphonic acid pentasodium salt

$$$$