Mrv0541 02231217152D          

 13 12  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03896

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)OP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)

> <INCHI_KEY>
UNXRWKVEANCORM-UHFFFAOYSA-N

> <FORMULA>
H5O10P3

> <MOLECULAR_WEIGHT>
257.955

> <EXACT_MASS>
257.909555916

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.032419844666586

> <JCHEM_AVERAGE_POLARIZABILITY>
14.666679094599013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphonic acid

> <JCHEM_LOGP>
-1.8637007806666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.4501601277213587

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8897367049259064

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
36.3977

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03896

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00188

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Triphosphoric acid

> <SYNONYMS>
acide triphosphorique; catena-triphosphoric acid; Inorganic triphosphate; Triphosphorsäure; tripolyphosphoric acid

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