NP-MRD: Showing NP-Card for 3,6-diamino-n-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}pentyl)-c-hydroxycarbonimidoyl]pentyl}hexanimidic acid (NP0210222)

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Record Information

Version

2.0

Created at

2022-09-05 07:56:28 UTC

Updated at

2022-09-05 07:56:29 UTC

NP-MRD ID

NP0210222

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,6-diamino-n-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}pentyl)-c-hydroxycarbonimidoyl]pentyl}hexanimidic acid

Description

3,6-Diamino-N-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]pentyl}hexanimidic acid belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. 3,6-diamino-n-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}pentyl)-c-hydroxycarbonimidoyl]pentyl}hexanimidic acid is found in Streptomyces qinlingensis. 3,6-Diamino-N-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3H,3aH,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]pentyl}hexanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520082D          

 53 55  0  0  0  0            999 V2000
   14.6045    6.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3190    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0334    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7479    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4624    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4624    5.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1769    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8913    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8913    5.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6058    6.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3203    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0347    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7492    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4637    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4637    7.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1782    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8926    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8926    7.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6071    6.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3216    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0360    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7505    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4650    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4650    5.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1795    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8939    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8939    5.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6084    6.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6084    7.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8939    7.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1795    7.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8939    8.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1795    9.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6084    9.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6084    9.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8939   10.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8939   11.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1795   11.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6084   11.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3229    8.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3229    7.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0373    7.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0373    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7048    6.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4498    5.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8623    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6873    4.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4498    3.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6248    3.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2123    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3873    4.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6248    5.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3699    6.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 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  2  0  0  0  0
 37 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 45 52  1  0  0  0  0
 52 53  1  0  0  0  0
 43 53  1  0  0  0  0
M  END

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
   12.4344    0.6185    4.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4934    0.8078    3.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2633    1.5094    1.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5027    1.7527    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2975    2.6206    0.8312 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3404    2.0829    1.7191 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7412    2.8501   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    1.5884   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004    0.5421   -0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1247    1.5084   -2.6244 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    0.1912   -3.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853   -0.2170   -2.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1096   -1.6487   -3.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -2.1133   -2.5630 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4718   -2.0368   -1.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926   -1.6451   -3.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -2.0556   -3.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -2.2252   -1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -2.2502   -4.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612   -2.5981   -3.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -1.5828   -3.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -0.9349   -1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.0676   -1.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0853    0.6979   -0.2873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -0.6863   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    0.3051   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    1.5040   -0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316   -0.0925    0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732    0.8762    0.3984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4203    0.2750    0.1390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4985   -0.9658    0.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5567   -1.9160    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3739   -2.0122   -0.2849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3055   -3.1129   -0.0541 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6511   -2.9064   -0.6659 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1152   -4.1564   -1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6654   -2.2820    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1344   -1.4415    1.2631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9936   -1.8848    1.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6066   -1.2294    2.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3343   -3.1273    1.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8948   -2.9203    1.6905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905    1.0458    0.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2885    2.0777    1.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5987    2.2935    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4680    3.3475    2.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1851    4.6581    2.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0829    5.6199    3.6731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0231    4.9706    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2442    1.8717    2.3046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7011    0.9590    3.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409    1.4541    1.7549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2329    0.6023    2.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6476   -0.4113    4.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9763    0.8662    5.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611    1.4101    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0941   -0.1506    2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1671    0.8596    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7060    2.4510    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2953    0.7514    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1821    2.3094   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6528    3.5949    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122    1.0989    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074    2.7056    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8215    3.4711   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4534    3.4185   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2260    2.3067   -3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7446    0.1798   -4.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704   -0.5596   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    0.4766   -3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595   -0.0746   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   -2.3017   -2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105   -1.6693   -4.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -3.2793   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506   -2.6904   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178   -1.0696   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -0.5473   -3.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -2.0231   -4.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -2.1245   -5.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192   -3.5077   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -3.0326   -4.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988   -2.0167   -3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -0.7739   -4.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -0.2775   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -1.5888   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    0.7586   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -0.0462    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    1.3534   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -1.3134   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -1.3954   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527   -1.0620    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    1.7456   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4442   -0.0165   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452   -1.2234    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7812   -4.0349   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5262   -2.3139   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9956   -4.3246   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4099   -3.0232    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3035   -1.6168   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5590   -0.5131    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7169   -4.0498    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2409   -3.3701    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0747    2.9883    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8295    1.3831    2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4356    2.4551    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3009    6.2946    3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8494    5.6564    4.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1491    2.8564    2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1604    1.0740    4.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    2.3965    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    0.8835    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 52  1  0
 52 53  1  0
 52 50  1  0
 50 51  1  0
 50 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 44 43  1  0
 43 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 41  1  0
 41 42  1  0
 41 39  1  0
 39 40  2  0
 39 38  1  0
 38 37  1  0
 37 35  1  0
 35 36  1  0
 30 29  1  0
 42 32  1  0
 35 34  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  1
  6 63  1  0
  6 64  1  0
  7 65  1  0
  7 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  6
 15 75  1  0
 15 76  1  0
 16 77  1  0
 16 78  1  0
 19 79  1  0
 20 80  1  0
 20 81  1  0
 21 82  1  0
 21 83  1  0
 22 84  1  0
 22 85  1  0
 23 86  1  6
 24 87  1  0
 24 88  1  0
 25 89  1  0
 25 90  1  0
 28 91  1  0
 29 92  1  6
 52110  1  6
 53111  1  0
 50108  1  1
 51109  1  0
 44103  1  6
 45104  1  0
 45105  1  0
 48106  1  0
 48107  1  0
 30 93  1  6
 31 94  1  0
 34 95  1  6
 41101  1  6
 42102  1  0
 38100  1  0
 37 98  1  0
 37 99  1  0
 35 96  1  6
 36 97  1  0
M  END


  Mrv1533004171520082D          

 53 55  0  0  0  0            999 V2000
   14.6045    6.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3190    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0334    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7479    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4624    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4624    5.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1769    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8913    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8913    5.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6058    6.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3203    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0347    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7492    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4637    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4637    7.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1782    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8926    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8926    7.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6071    6.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3216    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0360    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7505    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4650    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4650    5.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1795    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8939    6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8939    5.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6084    6.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6084    7.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8939    7.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1795    7.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8939    8.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1795    9.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6084    9.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6084    9.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8939   10.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8939   11.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1795   11.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6084   11.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3229    8.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3229    7.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0373    7.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0373    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7048    6.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4498    5.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8623    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6873    4.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4498    3.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6248    3.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2123    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3873    4.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6248    5.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3699    6.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 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  2  0  0  0  0
 37 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 45 52  1  0  0  0  0
 52 53  1  0  0  0  0
 43 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210222

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCC(N)CC(=O)NCCCC(N)CC(=O)NCCCC(N)CC(=O)NC1C(O)C(O)C(COC(N)=O)OC1NC1=NC2C(N1)C(=O)NCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(45)37-8-2-5-16(34)11-21(46)38-9-3-6-17(35)12-22(47)40-25-27(49)26(48)19(14-52-30(36)51)53-29(25)43-31-41-23-18(44)13-39-28(50)24(23)42-31/h15-19,23-27,29,44,48-49H,1-14,32-35H2,(H2,36,51)(H,37,45)(H,38,46)(H,39,50)(H,40,47)(H2,41,42,43)

> <INCHI_KEY>
HOIBHXUQBGKGFH-UHFFFAOYSA-N

> <FORMULA>
C31H58N12O10

> <MOLECULAR_WEIGHT>
758.879

> <EXACT_MASS>
758.439886116

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
79.33821604176133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-{3-amino-6-[3-amino-6-(3,6-diaminohexanamido)hexanamido]hexanamido}-3,4-dihydroxy-6-({7-hydroxy-4-oxo-3H,3aH,4H,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)oxan-2-yl)methyl carbamate

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-7.762647427333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.070842572049749

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.393944851624045

> <JCHEM_PKA_STRONGEST_BASIC>
10.34005747837486

> <JCHEM_POLAR_SURFACE_AREA>
379.13999999999993

> <JCHEM_REFRACTIVITY>
185.1798

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-{3-amino-6-[3-amino-6-(3,6-diaminohexanamido)hexanamido]hexanamido}-3,4-dihydroxy-6-({7-hydroxy-4-oxo-3H,3aH,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)oxan-2-yl)methyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  N   UNK     0      27.262  11.463   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      28.595  12.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.929  11.463   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.263  12.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.596  11.463   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      32.596   9.923   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      33.930  12.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.264  11.463   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      35.264   9.923   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      36.598  12.233   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      37.931  11.463   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.265  12.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.599  11.463   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.932  12.233   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      41.932  13.773   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      43.266  11.463   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.600  12.233   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      44.600  13.773   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      45.933  11.463   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      47.267  12.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.601  11.463   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.934  12.233   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      51.268  11.463   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      51.268   9.923   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      52.602  12.233   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      53.935  11.463   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      53.935   9.923   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      55.269  12.233   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      55.269  13.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      53.935  14.543   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      52.602  13.773   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      53.935  16.083   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      52.602  16.853   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      55.269  16.853   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      55.269  18.393   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      53.935  19.163   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      53.935  20.703   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      52.602  21.473   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      55.269  21.473   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      56.603  16.083   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      56.603  14.543   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      57.936  13.773   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      57.936  12.233   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      59.182  11.328   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      58.706   9.863   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      59.476   8.530   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      61.016   8.530   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      58.706   7.196   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      57.166   7.196   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      56.396   8.530   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      54.856   8.530   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      57.166   9.863   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      56.690  11.328   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   41                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34   41                                                       
CONECT   41   40   29   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   53                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   45   53                                                  
CONECT   53   52   43                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Value	Source
3,6-Diamino-N-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3H,3ah,6H,7H,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]pentyl}hexanimidate	Generator

Chemical Formula

C₃₁H₅₈N₁₂O₁₀

Average Mass

758.8790 Da

Monoisotopic Mass

758.43989 Da

IUPAC Name

(5-{3-amino-6-[3-amino-6-(3,6-diaminohexanamido)hexanamido]hexanamido}-3,4-dihydroxy-6-({7-hydroxy-4-oxo-3H,3aH,4H,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)oxan-2-yl)methyl carbamate

Traditional Name

(5-{3-amino-6-[3-amino-6-(3,6-diaminohexanamido)hexanamido]hexanamido}-3,4-dihydroxy-6-({7-hydroxy-4-oxo-3H,3aH,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl}amino)oxan-2-yl)methyl carbamate

CAS Registry Number

Not Available

SMILES

NCCCC(N)CC(=O)NCCCC(N)CC(=O)NCCCC(N)CC(=O)NC1C(O)C(O)C(COC(N)=O)OC1NC1=NC2C(N1)C(=O)NCC2O

InChI Identifier

InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(45)37-8-2-5-16(34)11-21(46)38-9-3-6-17(35)12-22(47)40-25-27(49)26(48)19(14-52-30(36)51)53-29(25)43-31-41-23-18(44)13-39-28(50)24(23)42-31/h15-19,23-27,29,44,48-49H,1-14,32-35H2,(H2,36,51)(H,37,45)(H,38,46)(H,39,50)(H,40,47)(H2,41,42,43)

InChI Key

HOIBHXUQBGKGFH-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

Species Name	Source	Reference
Streptomyces qinlingensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

18-oxosteroid
Saccharolipid
Oxosteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Medium-chain fatty acid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	-2.2	ALOGPS
logP	-7.8	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	10.34	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	379.14 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	185.18 m³·mol⁻¹	ChemAxon
Polarizability	79.34 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	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 3,6-diamino-n-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}pentyl)-c-hydroxycarbonimidoyl]pentyl}hexanimidic acid (NP0210222)

MOL for NP0210222 (3,6-diamino-n-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}pentyl)-c-hydroxycarbonimidoyl]pentyl}hexanimidic acid)

3D MOL for NP0210222 (3,6-diamino-n-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}pentyl)-c-hydroxycarbonimidoyl]pentyl}hexanimidic acid)

3D SDF for NP0210222 (3,6-diamino-n-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}pentyl)-c-hydroxycarbonimidoyl]pentyl}hexanimidic acid)

3D-SDF for NP0210222 (3,6-diamino-n-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}pentyl)-c-hydroxycarbonimidoyl]pentyl}hexanimidic acid)

PDB for NP0210222 (3,6-diamino-n-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}pentyl)-c-hydroxycarbonimidoyl]pentyl}hexanimidic acid)

3D PDB for NP0210222 (3,6-diamino-n-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}pentyl)-c-hydroxycarbonimidoyl]pentyl}hexanimidic acid)

SMILES for NP0210222 (3,6-diamino-n-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}pentyl)-c-hydroxycarbonimidoyl]pentyl}hexanimidic acid)

INCHI for NP0210222 (3,6-diamino-n-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}pentyl)-c-hydroxycarbonimidoyl]pentyl}hexanimidic acid)

Structure for NP0210222 (3,6-diamino-n-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}pentyl)-c-hydroxycarbonimidoyl]pentyl}hexanimidic acid)

3D Structure for NP0210222 (3,6-diamino-n-{4-amino-5-[(4-amino-5-{[2-({4,7-dihydroxy-3h,3ah,6h,7h,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4,5-dihydroxy-6-[(c-hydroxycarbonimidoyloxy)methyl]oxan-3-yl]-c-hydroxycarbonimidoyl}pentyl)-c-hydroxycarbonimidoyl]pentyl}hexanimidic acid)