NP-MRD: Showing NP-Card for 7-(2'-Deoxyadenosin-N6-yl)aristolactam I (NP0137732)

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Record Information

Version

2.0

Created at

2022-05-31 16:31:12 UTC

Updated at

2022-05-31 16:31:12 UTC

NP-MRD ID

NP0137732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-(2'-Deoxyadenosin-N6-yl)aristolactam I

Description

7-(2'-Deoxyadenosin-N6-yl)aristolactam I, also known as aristolactam I, 7-(deoxyadenosin-N(6)-yl), belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2. Based on a literature review very few articles have been published on 7-(2'-Deoxyadenosin-N6-yl)aristolactam I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218312D          

 43 50  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652305312218312D          

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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 36  1  0  0  0  0
 21 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 19 39  1  0  0  0  0
 16 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 12 43  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)N1C=NC2=C(\N=C3/C4=C5C(C=C6OCOC6=C5C5=C3C(OC)=CC=C5)=C(O)N4)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H22N6O7/c1-37-14-4-2-3-11-18(14)21(22-19-12(27(36)32-22)5-15-24(20(11)19)39-10-38-15)31-25-23-26(29-8-28-25)33(9-30-23)17-6-13(35)16(7-34)40-17/h2-5,8-9,13,16-17,32,34-36H,6-7,10H2,1H3/b31-21-/t13-,16+,17+/m0/s1

> <INCHI_KEY>
UJUDOVXXLPFCGM-OXQBEUBMSA-N

> <FORMULA>
C27H22N6O7

> <MOLECULAR_WEIGHT>
542.508

> <EXACT_MASS>
542.154997072

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
56.291866418327345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12Z)-12-({9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}imino)-14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.0^{2,6}.0^{8,19}.0^{13,18}]nonadeca-1,6,8,11(19),13(18),14,16-heptaen-9-ol

> <JCHEM_LOGP>
2.1743411786666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.886724791834109

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.460643138422189

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6769039589543534

> <JCHEM_POLAR_SURFACE_AREA>
169.36

> <JCHEM_REFRACTIVITY>
139.93460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(12Z)-12-({9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}imino)-14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.0^{2,6}.0^{8,19}.0^{13,18}]nonadeca-1,6,8,11(19),13(18),14,16-heptaen-9-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -4.398 -17.917   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -4.854 -16.446   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.958 -17.519   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.073 -14.922   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.691 -14.242   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      -2.220 -13.787   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0      -2.618 -15.346   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.336 -16.708   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -1.796 -16.730   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      -2.656 -18.090   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.513 -19.370   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -3.429 -12.724   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.502 -11.620   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -3.784 -10.258   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.266 -10.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.056  -9.568   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.276  -8.044   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.065  -7.092   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.365  -7.664   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.575  -6.712   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.855  -7.569   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.236  -6.889   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.339  -5.352   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.549  -4.400   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.017  -2.955   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.479  -3.014   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.059  -4.495   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.356  -5.187   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.926  -4.615   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.285  -5.567   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.714  -4.995   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.925  -5.948   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.355  -5.375   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.934  -3.471   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.724  -2.519   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.706  -3.091   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.435  -9.050   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.387 -10.261   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       1.896  -9.109   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       0.374 -10.140   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       0.593 -11.665   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -0.617 -12.617   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -2.047 -12.045   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    8                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   12                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   43                                                  
CONECT   16   15   17   40                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   37                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   20   29                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   18   31                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   29                                                       
CONECT   37   21   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   19                                                       
CONECT   40   16   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   12   15                                                  
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

View in JSmol

Synonyms

Value	Source
7-(Deoxyadenosin-N(6)-yl)aristolactam I	MeSH
Aristolactam I, 7-(deoxyadenosin-N(6)-yl)	MeSH

Chemical Formula

C₂₇H₂₂N₆O₇

Average Mass

542.5080 Da

Monoisotopic Mass

542.15500 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

127191-86-0

SMILES

[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)N1C=NC2=C(\N=C3/C4=C5C(C=C6OCOC6=C5C5=C3C(OC)=CC=C5)=C(O)N4)N=CN=C12

InChI Identifier

InChI=1S/C27H22N6O7/c1-37-14-4-2-3-11-18(14)21(22-19-12(27(36)32-22)5-15-24(20(11)19)39-10-38-15)31-25-23-26(29-8-28-25)33(9-30-23)17-6-13(35)16(7-34)40-17/h2-5,8-9,13,16-17,32,34-36H,6-7,10H2,1H3/b31-21-/t13-,16+,17+/m0/s1

InChI Key

UJUDOVXXLPFCGM-OXQBEUBMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Purine 2'-deoxyribonucleosides

Direct Parent

Purine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside
Phenanthrene
Naphthalene
Purine
Isoindole or derivatives
Isoindole
Indole or derivatives
Imidazopyrimidine
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Pyrimidine
N-substituted imidazole
Heteroaromatic compound
Tetrahydrofuran
Secondary ketimine
Pyrrole
Imidazole
Azomethine
Azole
Secondary alcohol
Ketimine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Imine
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

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

135801403

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 7-(2'-Deoxyadenosin-N6-yl)aristolactam I (NP0137732)

MOL for NP0137732 (7-(2'-Deoxyadenosin-N6-yl)aristolactam I)

3D MOL for NP0137732 (7-(2'-Deoxyadenosin-N6-yl)aristolactam I)

3D SDF for NP0137732 (7-(2'-Deoxyadenosin-N6-yl)aristolactam I)

3D-SDF for NP0137732 (7-(2'-Deoxyadenosin-N6-yl)aristolactam I)

PDB for NP0137732 (7-(2'-Deoxyadenosin-N6-yl)aristolactam I)

3D PDB for NP0137732 (7-(2'-Deoxyadenosin-N6-yl)aristolactam I)

SMILES for NP0137732 (7-(2'-Deoxyadenosin-N6-yl)aristolactam I)

INCHI for NP0137732 (7-(2'-Deoxyadenosin-N6-yl)aristolactam I)

Structure for NP0137732 (7-(2'-Deoxyadenosin-N6-yl)aristolactam I)

3D Structure for NP0137732 (7-(2'-Deoxyadenosin-N6-yl)aristolactam I)