NP-MRD: Showing NP-Card for n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid (NP0252552)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 16:06:17 UTC

Updated at

2022-09-07 16:06:17 UTC

NP-MRD ID

NP0252552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid

Description

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523552D          

 46 49  0  0  0  0            999 V2000
    0.4210   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -0.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.0470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776   -0.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446   -0.9450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -0.7734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -1.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -2.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046   -1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    1.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    1.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    2.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    1.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -3.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -2.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    4.6245   -1.0542   -2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -1.0154   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -2.0212   -1.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.1327   -0.7474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682    0.0437   -0.0877 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6076   -0.8558    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.4727    2.5030 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -0.4986    2.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    0.4236    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    1.8166    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997    2.5738    2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626    2.2940    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    3.5028    0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636    1.2364    0.3434 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932    0.9606   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1673    1.7796   -1.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768   -0.3983   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984   -1.2053   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378   -0.9439    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950   -2.3808    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    0.1154    0.8664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    0.0614   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.3174   -2.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -0.1597   -0.6368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082   -0.0480   -1.6171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9906    0.9413   -1.1391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0293    0.3538   -0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    0.6178    0.8167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4400    1.5722    1.0299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6499    1.0357    0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390    1.7759    2.5601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1345    1.9695    3.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    0.5272    3.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6120    0.6081    4.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623   -0.7321    2.6143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5071   -1.3696    1.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280   -0.5926    1.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3694   -1.7053    0.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    1.4488   -2.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890    0.4663   -3.2066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3432    0.7704   -3.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -0.2073   -4.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8553   -0.9365   -2.7147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0472   -1.7490   -3.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -1.2841   -2.1940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4123   -2.4095   -1.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -1.3906   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678   -1.8010   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552   -0.0533   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    0.9634   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    1.1197    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -0.9119    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -1.9529    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272   -0.3745    3.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640   -1.5496    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    3.5241    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    2.8506    3.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    2.0404    2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987   -0.5529   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1341   -2.0891   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5192   -1.4928   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890   -2.9063    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -2.8522    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481   -2.5457    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -0.4074    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    0.5035   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    1.6773   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    1.2536    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982    2.5444    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1215    1.4336   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256    2.6586    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637    1.5428    3.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0697    0.5995    3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002   -0.1893    5.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -1.4264    3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3434   -1.3589    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -0.7174    2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848   -1.5273    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562    0.5215   -4.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9303    0.7149   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688    1.8128   -3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9962    0.1218   -5.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762   -1.2086   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209   -2.1920   -4.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -1.5499   -3.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -3.2369   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 21  1  0
 21 19  1  0
 19 20  1  0
 19 17  2  0
 17 18  1  0
 17 15  1  0
 15 16  2  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 45  1  0
 45 46  1  0
 45 43  1  0
 43 44  1  0
 43 40  1  0
 40 41  1  0
 41 42  1  0
 40 39  1  0
 39 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 21  9  1  0
 26 25  1  0
 37 28  1  0
 15 14  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  5 51  1  1
  6 52  1  0
  6 53  1  0
  8 54  1  0
  8 55  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 24 65  1  0
 25 66  1  6
 45 85  1  6
 46 86  1  0
 43 83  1  1
 44 84  1  0
 40 79  1  6
 41 80  1  0
 41 81  1  0
 42 82  1  0
 26 67  1  1
 28 68  1  1
 29 69  1  6
 30 70  1  0
 31 71  1  6
 32 72  1  0
 33 73  1  1
 34 74  1  0
 35 75  1  1
 36 76  1  0
 37 77  1  1
 38 78  1  0
M  END


  Mrv1533004231523552D          

 46 49  0  0  0  0            999 V2000
    0.4210   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -0.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.0470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776   -0.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446   -0.9450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -0.7734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -1.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -2.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046   -1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    1.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    1.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    2.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    1.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -3.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -2.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC(CSCC1=C(C)C(=O)N2N1C(C)=C(C)C2=O)C(=O)NC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)

> <INCHI_KEY>
DUKFQTJTBSIGQL-UHFFFAOYSA-N

> <FORMULA>
C27H40N4O14S

> <MOLECULAR_WEIGHT>
676.69

> <EXACT_MASS>
676.226173158

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.22305233271956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-acetamido-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanamide

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-6.114478817666667

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.27998172896194

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.631778679536634

> <JCHEM_PKA_STRONGEST_BASIC>
-3.634043980349282

> <JCHEM_POLAR_SURFACE_AREA>
279.11999999999995

> <JCHEM_REFRACTIVITY>
156.65570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-acetamido-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       0.786  -3.762   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.786  -2.222   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.120  -1.452   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -0.548  -1.452   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.548   0.088   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.882   0.858   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -3.215   0.088   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      -4.549   0.858   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.883   0.088   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.289   0.714   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.610   2.221   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.320  -0.430   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.851  -0.269   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -7.550  -1.764   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -6.044  -1.444   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -5.274  -2.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.304  -3.922   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.984  -5.428   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.711  -3.296   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.045  -4.066   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.742  -2.938   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.786   0.858   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.786   2.398   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       2.120   0.088   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.453   0.858   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.453   2.398   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.120   3.168   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.787   3.168   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.787   4.708   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.121   2.398   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.454   3.168   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.788   2.398   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.121   0.858   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.787   0.088   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.787  -1.452   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.121  -2.222   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.454  -1.452   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.454   0.088   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.788  -2.222   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.122  -1.452   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.788  -3.762   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.122  -4.532   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.454  -4.532   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.454  -6.072   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.121  -3.762   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.787  -4.532   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   14   20                                                  
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22    5   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   25   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
N-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidate	Generator
N-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulphanyl]propanimidate	Generator
N-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulphanyl]propanimidic acid	Generator

Chemical Formula

C₂₇H₄₀N₄O₁₄S

Average Mass

676.6900 Da

Monoisotopic Mass

676.22617 Da

IUPAC Name

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-acetamido-3-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanamide

Traditional Name

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-acetamido-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CSCC1=C(C)C(=O)N2N1C(C)=C(C)C2=O)C(=O)NC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)

InChI Key

DUKFQTJTBSIGQL-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Pyrazolopyrazole
Cyclohexanol
Cyclitol or derivatives
Monosaccharide
Oxane
Pyrazolinone
Azole
Cyclic alcohol
Heteroaromatic compound
Vinylogous amide
Pyrazole
Lactam
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Thioether
Sulfenyl compound
Polyol
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organosulfur compound
Hydrocarbon derivative
Primary alcohol
Organopnictogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a bromide (CPD1G-130 )

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	-1.4	ALOGPS
logP	-6.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	279.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.66 m³·mol⁻¹	ChemAxon
Polarizability	66.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid (NP0252552)

MOL for NP0252552 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid)

3D MOL for NP0252552 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid)

3D SDF for NP0252552 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid)

3D-SDF for NP0252552 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid)

PDB for NP0252552 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid)

3D PDB for NP0252552 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid)

SMILES for NP0252552 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid)

INCHI for NP0252552 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid)

Structure for NP0252552 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid)

3D Structure for NP0252552 (n-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-2-[(1-hydroxyethylidene)amino]-3-[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]propanimidic acid)