NP-MRD: Showing NP-Card for 3'-O-(beta-D-galactopyranosyl)-5-bromouridine (NP0004594)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 02:02:35 UTC

Updated at

2021-07-15 16:49:37 UTC

NP-MRD ID

NP0004594

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3'-O-(beta-D-galactopyranosyl)-5-bromouridine

Provided By

NPAtlas

Description

3'-O-(beta-D-galactopyranosyl)-5-bromouridine is found in Hamamotoa singularis and Sporobolomyces. 3'-O-(beta-D-galactopyranosyl)-5-bromouridine was first documented in 2003 (PMID: 12723618). Based on a literature review very few articles have been published on 5-bromo-4-hydroxy-1-[3-hydroxy-5-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]-1,2-dihydropyrimidin-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118073D          

 50 52  0  0  0  0            999 V2000
    7.4847   -1.8458   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170   -1.3802   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -0.7304   -1.5081 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -0.2420   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.3551   -2.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.3865   -0.2697 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.1180   -0.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2687    0.9150    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    0.3944    1.7674 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7000    1.3747    2.7218 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1344    2.4959    2.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -0.2085    0.7852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3201    0.6867   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    0.4606   -0.1813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0424    0.1656   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -0.3388   -1.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3533   -1.8513   -1.4762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6453   -2.3449   -1.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    0.2114   -0.4113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5476    0.0406   -0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490    1.6537   -0.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6228    2.2469    0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    1.6928    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8128    2.8632   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406   -0.9212   -0.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7095   -2.1333    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -1.0356    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137   -1.5466    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885   -2.4627    2.1548 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2802   -0.6140   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    0.7904   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -0.4712    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    1.7208    3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    0.8342    3.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    3.3416    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.9683    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -0.3962    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -0.0373   -2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -2.1883   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -2.3158   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -3.2593   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -0.3717    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311    0.8760   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    2.1808   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624    3.1946    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    1.7496    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    2.6734   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -1.0623   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -2.7422   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -1.1818    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28  2  1  0  0  0  0
 25  7  1  0  0  0  0
 23 14  1  0  0  0  0
  3 30  1  0  0  0  0
  7 31  1  6  0  0  0
  9 32  1  1  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  1  0  0  0
 14 37  1  1  0  0  0
 16 38  1  6  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  1  0  0  0
 20 43  1  0  0  0  0
 21 44  1  6  0  0  0
 22 45  1  0  0  0  0
 23 46  1  1  0  0  0
 24 47  1  0  0  0  0
 25 48  1  6  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    7.4847   -1.8458   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170   -1.3802   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -0.7304   -1.5081 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -0.2420   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.3551   -2.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.3865   -0.2697 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.1180   -0.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2687    0.9150    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    0.3944    1.7674 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7000    1.3747    2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    2.4959    2.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -0.2085    0.7852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3201    0.6867   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    0.4606   -0.1813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0424    0.1656   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -0.3388   -1.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3533   -1.8513   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453   -2.3449   -1.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    0.2114   -0.4113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5476    0.0406   -0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490    1.6537   -0.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6228    2.2469    0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    1.6928    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8128    2.8632   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406   -0.9212   -0.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7095   -2.1333    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -1.0356    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137   -1.5466    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885   -2.4627    2.1548 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2802   -0.6140   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    0.7904   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -0.4712    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    1.7208    3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    0.8342    3.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    3.3416    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.9683    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -0.3962    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -0.0373   -2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -2.1883   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -2.3158   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -3.2593   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -0.3717    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311    0.8760   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    2.1808   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624    3.1946    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    1.7496    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    2.6734   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -1.0623   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -2.7422   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -1.1818    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28 29  1  0
 28  2  1  0
 25  7  1  0
 23 14  1  0
  3 30  1  0
  7 31  1  6
  9 32  1  1
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  1
 14 37  1  1
 16 38  1  6
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  1
 20 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  6
 26 49  1  0
 27 50  1  0
M  END


  Mrv1652306242118073D          

 50 52  0  0  0  0            999 V2000
    7.4847   -1.8458   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170   -1.3802   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -0.7304   -1.5081 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -0.2420   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.3551   -2.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.3865   -0.2697 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.1180   -0.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2687    0.9150    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    0.3944    1.7674 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7000    1.3747    2.7218 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1344    2.4959    2.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -0.2085    0.7852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3201    0.6867   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    0.4606   -0.1813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0424    0.1656   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -0.3388   -1.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3533   -1.8513   -1.4762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6453   -2.3449   -1.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    0.2114   -0.4113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5476    0.0406   -0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490    1.6537   -0.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6228    2.2469    0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    1.6928    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8128    2.8632   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406   -0.9212   -0.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7095   -2.1333    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -1.0356    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137   -1.5466    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885   -2.4627    2.1548 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2802   -0.6140   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    0.7904   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -0.4712    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    1.7208    3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    0.8342    3.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    3.3416    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.9683    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -0.3962    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -0.0373   -2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -2.1883   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -2.3158   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -3.2593   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -0.3717    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311    0.8760   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    2.1808   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624    3.1946    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    1.7496    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    2.6734   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -1.0623   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -2.7422   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -1.1818    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28  2  1  0  0  0  0
 25  7  1  0  0  0  0
 23 14  1  0  0  0  0
  3 30  1  0  0  0  0
  7 31  1  6  0  0  0
  9 32  1  1  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  1  0  0  0
 14 37  1  1  0  0  0
 16 38  1  6  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  1  0  0  0
 20 43  1  0  0  0  0
 21 44  1  6  0  0  0
 22 45  1  0  0  0  0
 23 46  1  1  0  0  0
 24 47  1  0  0  0  0
 25 48  1  6  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004594

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(N2C([H])=C(Br)C(=O)N([H])C2=O)[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H21BrN2O11/c16-4-1-18(15(26)17-12(4)25)13-10(24)11(6(3-20)27-13)29-14-9(23)8(22)7(21)5(2-19)28-14/h1,5-11,13-14,19-24H,2-3H2,(H,17,25,26)/t5-,6-,7-,8+,9-,10-,11+,13+,14-/m0/s1

> <INCHI_KEY>
SLVUBEQZZWHSHM-UHFFFAOYSA-N

> <FORMULA>
C15H21BrN2O11

> <MOLECULAR_WEIGHT>
485.24

> <EXACT_MASS>
484.032873

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.796569879834756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-3.360584188333334

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.113453661424643

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.435814760156473

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980594198695189

> <JCHEM_POLAR_SURFACE_AREA>
198.48

> <JCHEM_REFRACTIVITY>
92.5882

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    7.4847   -1.8458   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170   -1.3802   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -0.7304   -1.5081 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -0.2420   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.3551   -2.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.3865   -0.2697 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.1180   -0.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2687    0.9150    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    0.3944    1.7674 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7000    1.3747    2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    2.4959    2.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -0.2085    0.7852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3201    0.6867   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    0.4606   -0.1813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0424    0.1656   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -0.3388   -1.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3533   -1.8513   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453   -2.3449   -1.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    0.2114   -0.4113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5476    0.0406   -0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490    1.6537   -0.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6228    2.2469    0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    1.6928    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8128    2.8632   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406   -0.9212   -0.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7095   -2.1333    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -1.0356    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137   -1.5466    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885   -2.4627    2.1548 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2802   -0.6140   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    0.7904   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -0.4712    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    1.7208    3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    0.8342    3.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    3.3416    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.9683    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -0.3962    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -0.0373   -2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -2.1883   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -2.3158   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -3.2593   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -0.3717    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311    0.8760   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    2.1808   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624    3.1946    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    1.7496    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    2.6734   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -1.0623   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -2.7422   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -1.1818    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28 29  1  0
 28  2  1  0
 25  7  1  0
 23 14  1  0
  3 30  1  0
  7 31  1  6
  9 32  1  1
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  1
 14 37  1  1
 16 38  1  6
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  1
 20 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  6
 26 49  1  0
 27 50  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       7.485  -1.846  -0.562  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.317  -1.380  -0.496  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.729  -0.730  -1.508  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.460  -0.242  -1.393  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.974   0.355  -2.381  0.00  0.00           O+0
HETATM    6  N   UNK     0       3.745  -0.387  -0.270  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.424   0.118  -0.139  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.269   0.915   0.977  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.266   0.394   1.767  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.700   1.375   2.722  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.134   2.496   2.180  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.318  -0.209   0.785  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.320   0.687  -0.043  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.675   0.461  -0.181  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.042   0.166  -1.504  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.317  -0.339  -1.513  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.353  -1.851  -1.476  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.645  -2.345  -1.487  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.195   0.211  -0.411  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.548   0.041  -0.701  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.849   1.654  -0.181  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.623   2.247   0.796  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.399   1.693   0.314  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.813   2.863  -0.190  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.341  -0.921  -0.131  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.710  -2.133   0.366  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.331  -1.036   0.744  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.614  -1.547   0.670  0.00  0.00           C+0
HETATM   29 Br   UNK     0       6.388  -2.463   2.155  0.00  0.00          Br+0
HETATM   30  H   UNK     0       6.280  -0.614  -2.387  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.188   0.790  -1.019  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.640  -0.471   2.396  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.553   1.721   3.371  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.023   0.834   3.428  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.374   3.342   2.627  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.369  -0.968   1.212  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.985  -0.396   0.412  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.793  -0.037  -2.478  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.875  -2.188  -0.521  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.803  -2.316  -2.292  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.661  -3.259  -1.090  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.015  -0.372   0.524  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.031   0.876  -0.438  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.876   2.181  -1.154  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.762   3.195   0.531  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.403   1.750   1.421  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.560   2.673  -1.148  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.884  -1.062  -1.135  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.960  -2.742  -0.370  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.809  -1.182   1.665  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   27                                                  
CONECT    7    6    8   25   31                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   12   32                                             
CONECT   10    9   11   33   34                                             
CONECT   11   10   35                                                       
CONECT   12    9   13   25   36                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   23   37                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   19   38                                             
CONECT   17   16   18   39   40                                             
CONECT   18   17   41                                                       
CONECT   19   16   20   21   42                                             
CONECT   20   19   43                                                       
CONECT   21   19   22   23   44                                             
CONECT   22   21   45                                                       
CONECT   23   21   24   14   46                                             
CONECT   24   23   47                                                       
CONECT   25   12   26    7   48                                             
CONECT   26   25   49                                                       
CONECT   27    6   28   50                                                  
CONECT   28   27   29    2                                                  
CONECT   29   28                                                            
CONECT   30    3                                                            
CONECT   31    7                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
    7.4847   -1.8458   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170   -1.3802   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -0.7304   -1.5081 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -0.2420   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.3551   -2.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.3865   -0.2697 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.1180   -0.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2687    0.9150    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    0.3944    1.7674 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7000    1.3747    2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    2.4959    2.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -0.2085    0.7852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3201    0.6867   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    0.4606   -0.1813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0424    0.1656   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -0.3388   -1.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3533   -1.8513   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453   -2.3449   -1.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    0.2114   -0.4113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5476    0.0406   -0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490    1.6537   -0.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6228    2.2469    0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    1.6928    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8128    2.8632   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406   -0.9212   -0.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7095   -2.1333    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -1.0356    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137   -1.5466    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885   -2.4627    2.1548 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2802   -0.6140   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    0.7904   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -0.4712    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    1.7208    3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    0.8342    3.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    3.3416    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.9683    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -0.3962    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -0.0373   -2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -2.1883   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -2.3158   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -3.2593   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -0.3717    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311    0.8760   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    2.1808   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624    3.1946    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    1.7496    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    2.6734   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -1.0623   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -2.7422   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -1.1818    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28 29  1  0
 28  2  1  0
 25  7  1  0
 23 14  1  0
  3 30  1  0
  7 31  1  6
  9 32  1  1
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  1
 14 37  1  1
 16 38  1  6
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  1
 20 43  1  0
 21 44  1  6
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  6
 26 49  1  0
 27 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3'-O-(b-D-Galactopyranosyl)-5-bromouridine	Generator
3'-O-(Β-D-galactopyranosyl)-5-bromouridine	Generator

Chemical Formula

C₁₅H₂₁BrN₂O₁₁

Average Mass

485.2400 Da

Monoisotopic Mass

484.03287 Da

IUPAC Name

5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

Traditional Name

5-bromo-1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]-3H-pyrimidine-2,4-dione

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1OC1OC(CO)C(O)C(O)C1O)N1C=C(Br)C(=O)NC1=O

InChI Identifier

InChI=1S/C15H21BrN2O11/c16-4-1-18(15(26)17-12(4)25)13-10(24)11(6(3-20)27-13)29-14-9(23)8(22)7(21)5(2-19)28-14/h1,5-11,13-14,19-24H,2-3H2,(H,17,25,26)

InChI Key

SLVUBEQZZWHSHM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hamamotoa singularis	LOTUS Database	35616633
Sporobolomyces	NPAtlas	12723618

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.6	ALOGPS
logP	-3.4	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	8.44	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	198.48 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.59 m³·mol⁻¹	ChemAxon
Polarizability	40.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011473

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444200

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586276

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Uchida K, Suzuki Y: Formation of 3'-O-beta-galactosyl compounds of 5-bromouridine by Sporobolomyces singularis. Biosci Biotechnol Biochem. 2003 Mar;67(3):643-5. doi: 10.1271/bbb.67.643. [PubMed:12723618 ]

Showing NP-Card for 3'-O-(beta-D-galactopyranosyl)-5-bromouridine (NP0004594)

MOL for NP0004594 (3'-O-(beta-D-galactopyranosyl)-5-bromouridine)

3D MOL for NP0004594 (3'-O-(beta-D-galactopyranosyl)-5-bromouridine)

3D SDF for NP0004594 (3'-O-(beta-D-galactopyranosyl)-5-bromouridine)

3D-SDF for NP0004594 (3'-O-(beta-D-galactopyranosyl)-5-bromouridine)

PDB for NP0004594 (3'-O-(beta-D-galactopyranosyl)-5-bromouridine)

3D PDB for NP0004594 (3'-O-(beta-D-galactopyranosyl)-5-bromouridine)

SMILES for NP0004594 (3'-O-(beta-D-galactopyranosyl)-5-bromouridine)

INCHI for NP0004594 (3'-O-(beta-D-galactopyranosyl)-5-bromouridine)

Structure for NP0004594 (3'-O-(beta-D-galactopyranosyl)-5-bromouridine)

3D Structure for NP0004594 (3'-O-(beta-D-galactopyranosyl)-5-bromouridine)