3D structure for 1-Deoxy-Ribofuranose-5'-Phosphate (DB03936)

5289299
  -OEChem-10051720253D

24 24  0     1  0  0  0  0  0999 V2000
    2.9309    0.1399   -0.1483 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   -1.4807    0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822    1.2526    1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    0.5802   -1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    0.2002   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -1.3861   -0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    0.1741    1.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659    1.1945   -0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -0.5076   -0.3698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5022    0.8584   -0.0072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9876    0.5741    0.0055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0463   -0.8361    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.7635    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -0.6431   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    1.6259   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757    1.2799    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -0.8240    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735   -1.4299    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -1.7700   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -0.7234    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    2.0967    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166    0.3309   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832   -1.6510   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    0.2395    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03936

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)CO[C@]([H])(COP(O)(O)=O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O7P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1

> <INCHI_KEY>
CYZZKTRFOOKUMT-VPENINKCSA-N

> <FORMULA>
C5H11O7P

> <MOLECULAR_WEIGHT>
214.1104

> <EXACT_MASS>
214.024239218

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9170839764066725

> <JCHEM_AVERAGE_POLARIZABILITY>
17.380211043342705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-2.061546365666666

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2572571965256385

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.231440742508718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5223157958751607

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
39.8039

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+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 1-Deoxy-Ribofuranose-5'-Phosphate (DB03936)

Structure for 1-Deoxy-Ribofuranose-5'-Phosphate (DB03936)