NP-MRD: Showing NP-Card for n-{3-[(3s,5r,8r,9r)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine (NP0225855)

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Record Information

Version

2.0

Created at

2022-09-06 04:42:12 UTC

Updated at

2022-09-06 04:42:12 UTC

NP-MRD ID

NP0225855

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{3-[(3s,5r,8r,9r)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine

Description

N-{3-[(3S,5R,8R,9R)-9-hydroxy-8-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]Decan-3-yl]propyl}guanidine belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. n-{3-[(3s,5r,8r,9r)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine is found in Streptomyces griseochromogenes. Based on a literature review very few articles have been published on N-{3-[(3S,5R,8R,9R)-9-hydroxy-8-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]Decan-3-yl]propyl}guanidine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062206422D          

 28 30  0  0  1  0            999 V2000
    2.4489   -3.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3770   -2.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975   -2.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6824   -3.4694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5029   -3.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8384   -2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589   -2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1438   -3.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9643   -3.1245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8083   -3.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878   -4.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523   -4.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468   -4.2231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8318   -4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264   -4.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -4.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243   -4.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  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  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    7.5156    2.5915    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    1.8474    1.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    0.7762    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807    0.6375   -0.9505 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783   -0.2659    0.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054   -0.7968    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    0.2711   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -0.0865   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.2267   -0.3768 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6465   -1.4141   -1.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -1.0157   -0.5562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7081   -1.7995   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -1.4574   -0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -0.0868   -0.8350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5659    0.1992   -0.4717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506    0.7132    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397    1.0044    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1399    0.7485    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3826    1.0014    0.5287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6242    1.3981    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8407    0.2384   -0.9766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706   -0.0348   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554   -0.5648   -2.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210    0.6602   -0.0008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4575    2.0091    0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    0.4401   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -1.3703    0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -1.0616    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602   -0.7147    2.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -0.6200    3.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5305    0.7149   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    0.4636   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0889   -0.6099    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -1.1647   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549   -1.6476    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    1.1268   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    0.6752    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.3593   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    0.8502   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -2.1434   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -0.9937   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.5967   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -2.8913   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143    0.1691   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    0.9055    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3495    1.4172    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445   -1.5252   -2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    0.1702    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    2.3149    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    0.7633   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    1.0725   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    0.2679    3.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 24  1  0
 24 25  1  0
 24 26  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 11 27  1  1
 27 28  1  0
 28 29  2  0
 29 30  1  0
 28  9  1  0
 26 11  1  0
 22 15  1  0
  4 31  1  0
  4 32  1  0
  2  1  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  1
 10 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  6
 24 48  1  1
 25 49  1  0
 26 50  1  0
 26 51  1  0
 16 45  1  0
 17 46  1  0
 19 20  1  0
 23 47  1  0
 30 52  1  0
M  END


  Mrv1652309062206422D          

 28 30  0  0  1  0            999 V2000
    2.4489   -3.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3770   -2.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975   -2.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6824   -3.4694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5029   -3.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8384   -2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589   -2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1438   -3.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9643   -3.1245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8083   -3.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878   -4.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523   -4.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468   -4.2231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8318   -4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264   -4.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -4.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243   -4.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  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  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0225855

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCC[C@@H]1N[C@@]2(CO[C@H]([C@H](O)C2)N2C=CC(=N)N=C2O)OC1=NO

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N8O5/c16-10-3-5-23(14(25)20-10)12-9(24)6-15(7-27-12)21-8(11(22-26)28-15)2-1-4-19-13(17)18/h3,5,8-9,12,21,24,26H,1-2,4,6-7H2,(H2,16,20,25)(H4,17,18,19)/t8-,9+,12+,15+/m0/s1

> <INCHI_KEY>
JKRXVYVRIXZNTR-FDJXCHFESA-N

> <FORMULA>
C15H24N8O5

> <MOLECULAR_WEIGHT>
396.408

> <EXACT_MASS>
396.186965905

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59095767769854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(3S,5R,8R,9R)-9-hydroxy-8-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine

> <JCHEM_LOGP>
-2.6540385708354552

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.339799691216937

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.757243541502219

> <JCHEM_PKA_STRONGEST_BASIC>
12.021406706751087

> <JCHEM_POLAR_SURFACE_AREA>
204.88999999999996

> <JCHEM_REFRACTIVITY>
116.94870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(3S,5R,8R,9R)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  N   UNK     0       4.571  -6.280   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.905  -5.510   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.905  -3.970   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       7.239  -6.280   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.906  -6.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.240  -5.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.573  -6.280   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      13.980  -5.654   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      15.011  -6.798   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.637  -5.391   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.169  -5.230   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      18.074  -6.476   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      19.605  -6.315   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      20.232  -4.908   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.763  -4.747   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.669  -5.993   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      24.200  -5.832   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      22.042  -7.400   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      20.511  -7.561   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      19.884  -8.968   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      17.447  -7.883   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.353  -9.129   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.916  -8.044   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.241  -8.132   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.734  -7.812   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      11.590  -8.842   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      10.125  -8.366   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   24   25                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20                                                            
CONECT   22   13   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   10                                                       
CONECT   25   10   26                                                       
CONECT   26   25    8   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄N₈O₅

Average Mass

396.4080 Da

Monoisotopic Mass

396.18697 Da

IUPAC Name

N-{3-[(3S,5R,8R,9R)-9-hydroxy-8-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine

Traditional Name

N-{3-[(3S,5R,8R,9R)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine

CAS Registry Number

Not Available

SMILES

NC(=N)NCCC[C@@H]1N[C@@]2(CO[C@H]([C@H](O)C2)N2C=CC(=N)N=C2O)OC1=NO

InChI Identifier

InChI=1S/C15H24N8O5/c16-10-3-5-23(14(25)20-10)12-9(24)6-15(7-27-12)21-8(11(22-26)28-15)2-1-4-19-13(17)18/h3,5,8-9,12,21,24,26H,1-2,4,6-7H2,(H2,16,20,25)(H4,17,18,19)/t8-,9+,12+,15+/m0/s1

InChI Key

JKRXVYVRIXZNTR-FDJXCHFESA-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 griseochromogenes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecane
Hydroxypyrimidine
Pyrimidine
Oxane
Hydropyrimidine
Heteroaromatic compound
Oxazolidine
Secondary alcohol
Guanidine
Oxacycle
Azacycle
Carboximidamide
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	-2.7	ChemAxon
pKa (Strongest Acidic)	5.76	ChemAxon
pKa (Strongest Basic)	12.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	204.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.95 m³·mol⁻¹	ChemAxon
Polarizability	39.59 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

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

162847634

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{3-[(3s,5r,8r,9r)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine (NP0225855)

MOL for NP0225855 (n-{3-[(3s,5r,8r,9r)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine)

3D MOL for NP0225855 (n-{3-[(3s,5r,8r,9r)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine)

3D SDF for NP0225855 (n-{3-[(3s,5r,8r,9r)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine)

3D-SDF for NP0225855 (n-{3-[(3s,5r,8r,9r)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine)

PDB for NP0225855 (n-{3-[(3s,5r,8r,9r)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine)

3D PDB for NP0225855 (n-{3-[(3s,5r,8r,9r)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine)

SMILES for NP0225855 (n-{3-[(3s,5r,8r,9r)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine)

INCHI for NP0225855 (n-{3-[(3s,5r,8r,9r)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine)

Structure for NP0225855 (n-{3-[(3s,5r,8r,9r)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine)

3D Structure for NP0225855 (n-{3-[(3s,5r,8r,9r)-9-hydroxy-8-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxyimino)-1,7-dioxa-4-azaspiro[4.5]decan-3-yl]propyl}guanidine)