3D structure for {1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid (DB03327)

444528
  -OEChem-10051720133D

40 40  0     1  0  0  0  0  0999 V2000
    3.9570    0.7854    0.5071 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    2.8651   -0.1987 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -0.7503    0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860    1.5754   -0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    1.2862   -0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -3.0897   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    1.3239    1.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    3.5667   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    3.0346    1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    3.3760   -1.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.0284   -0.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -2.9803    0.8481 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    0.8375   -0.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5231   -0.2740   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566   -1.2220   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -0.7273    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    2.2334   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -2.5846   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537    0.7291    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   -3.4174    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -1.6430    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -4.8966   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    0.3759   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -0.6964   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    0.6514   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    0.3951    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    2.8854   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    2.2317   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    2.6881   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210    0.8688    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    1.2715    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729   -1.3253    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -5.2839    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -5.4038    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -5.1593   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560   -1.0202    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0068    1.7231    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -4.0568   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    4.5458   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    3.9022    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03327

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WHDCJKAOZPBUAY-SSDOTTSWSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](C)(NCC1=C(COP(O)(O)=O)C=NC(C)=C1O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m1/s1

> <INCHI_KEY>
WHDCJKAOZPBUAY-SSDOTTSWSA-N

> <FORMULA>
C10H18N2O8P2

> <MOLECULAR_WEIGHT>
356.206

> <EXACT_MASS>
356.053838586

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1448922919654456

> <JCHEM_AVERAGE_POLARIZABILITY>
30.387018319242927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl]phosphonic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-5.218286689293825

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.7449943873640816

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6071940791829511

> <JCHEM_PKA_STRONGEST_BASIC>
8.991111089926541

> <JCHEM_POLAR_SURFACE_AREA>
169.44

> <JCHEM_REFRACTIVITY>
76.73589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for {1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid (DB03327)

Structure for {1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid (DB03327)