3D structure for 4-bromo-3-hydroxy-3-methyl butyl diphosphate (DB04170)

448012
  -OEChem-10051720303D

29 28  0     1  0  0  0  0  0999 V2000
    2.8522    2.5837   -0.7046 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556   -1.5061   -0.1504 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4837    1.3528    0.1436 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3298   -0.2519   -0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -1.2328   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241   -0.1564    0.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -2.5920    1.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -1.9101   -1.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589    2.1219    1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433    1.2231   -0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    1.9768   -0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -0.1907    0.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9545   -0.6489   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -0.8431    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    1.2321    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.1583    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    0.0261   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.5999   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    0.0841    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -1.6278    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    1.5207    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    1.3563    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -2.1915    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -0.9387    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -1.1029    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.3765   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -3.5374    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    3.0922    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699    2.0064   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  7 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04170

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@](O)(CBr)CCO[P@](O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m1/s1

> <INCHI_KEY>
YKAYCWPQDPILSA-RXMQYKEDSA-N

> <FORMULA>
C5H13BrO8P2

> <MOLECULAR_WEIGHT>
343.003

> <EXACT_MASS>
341.926903063

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4299365135962057

> <JCHEM_AVERAGE_POLARIZABILITY>
24.12449258800175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(3R)-4-bromo-3-hydroxy-3-methylbutoxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.5037550069999996

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.220815987749599

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7790519506230962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.150844265603452

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
57.800000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 4-bromo-3-hydroxy-3-methyl butyl diphosphate (DB04170)

Structure for 4-bromo-3-hydroxy-3-methyl butyl diphosphate (DB04170)