NP-MRD: Showing NP-Card for Ascamycin (NP0021884)

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Record Information

Version

2.0

Created at

2021-01-06 07:07:56 UTC

Updated at

2021-07-15 17:37:33 UTC

NP-MRD ID

NP0021884

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ascamycin

Provided By

NPAtlas

Description

Ascamycin is found in Streptomyces sp. Ascamycin was first documented in 1984 (PMID: 6547710). Based on a literature review very few articles have been published on (2S)-2-amino-N-({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105193D          

 47 49  0  0  0  0            999 V2000
   -7.1335    0.9657   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8361   -0.4565   -0.4416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0020   -1.2850   -0.1939 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6757   -0.9532    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -1.9466    1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -0.3930    0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -1.0376    1.2122 S   0  0  2  0  0  6  0  0  0  0  0  0
   -3.1064   -2.5504    1.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675   -0.6041    2.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688   -0.4617    0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -1.3311    0.8976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6297   -0.7041    0.3556 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7947   -1.4561    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -0.9227   -0.3368 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6920   -0.1234    0.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    0.2882    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    1.0038    2.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    1.0686    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237    1.6738    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858    2.4092    1.7865 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021    1.5536   -0.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    0.8525   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    0.7072   -2.9876 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    0.2600   -1.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    0.3476   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -0.1031   -1.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0667    1.2714   -1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849   -0.5209   -1.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.6122   -0.5214   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9731    3.3187    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3780   -0.3105   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 26 44  1  6  0  0  0
 27 45  1  0  0  0  0
 28 46  1  6  0  0  0
 29 47  1  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -7.1335    0.9657   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8361   -0.4565   -0.4416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0020   -1.2850   -0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -0.9532    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -1.9466    1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -0.3930    0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0667    1.2714   -1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849   -0.5209   -1.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242105193D          

 47 49  0  0  0  0            999 V2000
   -7.1335    0.9657   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8361   -0.4565   -0.4416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0020   -1.2850   -0.1939 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6757   -0.9532    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  1  0  0  0
 14 40  1  6  0  0  0
 16 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 26 44  1  6  0  0  0
 27 45  1  0  0  0  0
 28 46  1  6  0  0  0
 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]([H])(C([H])([H])O[S](=O)(=O)N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])[H])[C@@]1([H])O[H])N1C([H])=NC2=C(N=C(Cl)N=C12)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClN7O7S/c1-4(15)11(24)20-29(25,26)27-2-5-7(22)8(23)12(28-5)21-3-17-6-9(16)18-13(14)19-10(6)21/h3-5,7-8,12,22-23H,2,15H2,1H3,(H,20,24)(H2,16,18,19)/t4-,5+,7+,8+,12-/m0/s1

> <INCHI_KEY>
LZMCAAGVMFMSKC-UJYPAJPOSA-N

> <FORMULA>
C13H18ClN7O7S

> <MOLECULAR_WEIGHT>
451.84

> <EXACT_MASS>
451.0676948

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.82935759003934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-1-[({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]propan-1-one

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-2.9483104838527927

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.46193286091686

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7665103989179443

> <JCHEM_PKA_STRONGEST_BASIC>
6.754434451307713

> <JCHEM_POLAR_SURFACE_AREA>
217.79999999999995

> <JCHEM_REFRACTIVITY>
97.64090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-1-({[(2R,3S,4R,5S)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -7.1335    0.9657   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8361   -0.4565   -0.4416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0020   -1.2850   -0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -0.9532    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -1.9466    1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -0.3930    0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -1.0376    1.2122 S   0  0  2  0  0  6  0  0  0  0  0  0
   -3.1064   -2.5504    1.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675   -0.6041    2.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688   -0.4617    0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -1.3311    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -0.7041    0.3556 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7947   -1.4561    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -0.9227   -0.3368 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6920   -0.1234    0.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    0.2882    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    1.0038    2.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    1.0686    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237    1.6738    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858    2.4092    1.7865 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021    1.5536   -0.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    0.8525   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    0.7072   -2.9876 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    0.2600   -1.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    0.3476   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -0.1031   -1.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0667    1.2714   -1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849   -0.5209   -1.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3233    0.4633   -1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500    1.4675   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5669    0.9263    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061    1.5652    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122   -0.5214   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9451   -1.6671    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8299   -0.6480   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347    0.4234   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -1.5338    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -2.2598    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    0.3087    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -1.7187   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    0.0490    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731    3.3187    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.1013    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -0.3105   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    1.6243   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375   -1.4766   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    0.3360   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 12  1  0
 25 15  1  0
 25 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  6
  3 34  1  0
  3 35  1  0
  6 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  1
 14 40  1  6
 16 41  1  0
 20 42  1  0
 20 43  1  0
 26 44  1  6
 27 45  1  0
 28 46  1  6
 29 47  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  C   UNK     0      -7.133   0.966  -0.006  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.836  -0.457  -0.442  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.002  -1.285  -0.194  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.676  -0.953   0.338  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.862  -1.947   1.109  0.00  0.00           O+0
HETATM    6  N   UNK     0      -4.398  -0.393   0.271  0.00  0.00           N+0
HETATM    7  S   UNK     0      -3.115  -1.038   1.212  0.00  0.00           S+0
HETATM    8  O   UNK     0      -3.106  -2.550   1.164  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.368  -0.604   2.644  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.669  -0.462   0.638  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.602  -1.331   0.898  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.630  -0.704   0.356  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.795  -1.456   0.537  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.735  -0.923  -0.337  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.692  -0.123   0.413  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.594   0.288   1.687  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.680   1.004   2.012  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.500   1.069   0.957  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724   1.674   0.770  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.386   2.409   1.787  0.00  0.00           N+0
HETATM   21  N   UNK     0       7.302   1.554  -0.433  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.682   0.853  -1.423  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       7.458   0.707  -2.988  0.00  0.00          Cl+0
HETATM   24  N   UNK     0       5.487   0.260  -1.244  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.860   0.348  -0.054  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.022  -0.103  -1.380  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.067   1.271  -1.092  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.585  -0.521  -1.173  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.323   0.463  -1.510  0.00  0.00           O+0
HETATM   30  H   UNK     0      -7.850   1.468  -0.681  0.00  0.00           H+0
HETATM   31  H   UNK     0      -7.567   0.926   1.004  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.206   1.565   0.024  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.612  -0.521  -1.519  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.945  -1.667   0.781  0.00  0.00           H+0
HETATM   35  H   UNK     0      -8.830  -0.648  -0.199  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.235   0.423  -0.360  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.454  -1.534   1.961  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.800  -2.260   0.315  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.837   0.309   0.756  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.321  -1.719  -0.852  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.742   0.049   2.322  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.973   3.319   2.089  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.262   2.101   2.260  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.378  -0.311  -2.405  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.980   1.624  -1.013  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.438  -1.477  -1.693  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.539   0.336  -2.483  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3    4   33                                             
CONECT    3    2   34   35                                                  
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   36                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   37   38                                             
CONECT   12   11   13   28   39                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   26   40                                             
CONECT   15   14   16   25                                                  
CONECT   16   15   17   41                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   42   43                                                  
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   15   18                                                  
CONECT   26   14   27   28   44                                             
CONECT   27   26   45                                                       
CONECT   28   26   29   12   46                                             
CONECT   29   28   47                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    6                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   14                                                            
CONECT   41   16                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
   -7.1335    0.9657   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8361   -0.4565   -0.4416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0020   -1.2850   -0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -0.9532    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -1.9466    1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -0.3930    0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -1.0376    1.2122 S   0  0  2  0  0  6  0  0  0  0  0  0
   -3.1064   -2.5504    1.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675   -0.6041    2.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688   -0.4617    0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -1.3311    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -0.7041    0.3556 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7947   -1.4561    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -0.9227   -0.3368 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6920   -0.1234    0.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    0.2882    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    1.0038    2.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    1.0686    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237    1.6738    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858    2.4092    1.7865 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021    1.5536   -0.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    0.8525   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    0.7072   -2.9876 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    0.2600   -1.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    0.3476   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -0.1031   -1.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0667    1.2714   -1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849   -0.5209   -1.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3233    0.4633   -1.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500    1.4675   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5669    0.9263    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061    1.5652    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122   -0.5214   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9451   -1.6671    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8299   -0.6480   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347    0.4234   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -1.5338    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -2.2598    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    0.3087    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -1.7187   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    0.0490    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731    3.3187    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.1013    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -0.3105   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    1.6243   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375   -1.4766   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    0.3360   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 12  1  0
 25 15  1  0
 25 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  6
  3 34  1  0
  3 35  1  0
  6 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  1
 14 40  1  6
 16 41  1  0
 20 42  1  0
 20 43  1  0
 26 44  1  6
 27 45  1  0
 28 46  1  6
 29 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-Amino-N-({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)propanimidate	Generator
(2S)-2-Amino-N-({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulphonyl)propanimidate	Generator
(2S)-2-Amino-N-({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulphonyl)propanimidic acid	Generator

Chemical Formula

C₁₃H₁₈ClN₇O₇S

Average Mass

451.8400 Da

Monoisotopic Mass

451.06769 Da

IUPAC Name

(2S)-2-amino-1-[({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]propan-1-one

Traditional Name

(2S)-2-amino-1-({[(2R,3S,4R,5S)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)propan-1-one

CAS Registry Number

Not Available

SMILES

C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(Cl)N=C2N

InChI Identifier

InChI=1S/C13H18ClN7O7S/c1-4(15)11(24)20-29(25,26)27-2-5-7(22)8(23)12(28-5)21-3-17-6-9(16)18-13(14)19-10(6)21/h3-5,7-8,12,22-23H,2,15H2,1H3,(H,20,24)(H2,16,18,19)/t4-,5+,7+,8+,12-/m0/s1

InChI Key

LZMCAAGVMFMSKC-UJYPAJPOSA-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
Streptomyces sp.	NPAtlas	6547710

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	-0.7	ALOGPS
logP	-2.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	6.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	217.8 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.64 m³·mol⁻¹	ChemAxon
Polarizability	41.83 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

NPA021395

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589314

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Isono K, Uramoto M, Kusakabe H, Miyata N, Koyama T, Ubukata M, Sethi SK, McCloskey JA: Ascamycin and dealanylascamycin, nucleoside antibiotics from Streptomyces sp. J Antibiot (Tokyo). 1984 Jun;37(6):670-2. doi: 10.7164/antibiotics.37.670. [PubMed:6547710 ]

Showing NP-Card for Ascamycin (NP0021884)

MOL for NP0021884 (Ascamycin)

3D MOL for NP0021884 (Ascamycin)

3D SDF for NP0021884 (Ascamycin)

3D-SDF for NP0021884 (Ascamycin)

PDB for NP0021884 (Ascamycin)

3D PDB for NP0021884 (Ascamycin)

SMILES for NP0021884 (Ascamycin)

INCHI for NP0021884 (Ascamycin)

Structure for NP0021884 (Ascamycin)

3D Structure for NP0021884 (Ascamycin)