NP-MRD: Showing NP-Card for Acroamine A7 (NP0333653)

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Record Information

Version

2.0

Created at

2024-07-31 21:28:49 UTC

Updated at

2024-11-01 00:35:24 UTC

NP-MRD ID

NP0333653

Natural Product DOI

https://doi.org/10.57994/3132

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acroamine A7

Description

Acroamine A7 belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on Acroamine A7.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04152300022D          

 20 22  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920   -0.6345    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3725   -2.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600   -2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   -3.5227    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -2.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333653

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC(NCCC2=C(Br)NC(Br)=N2)=C2N=CNC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10Br2N8/c11-6-4(17-9(12)18-6)1-2-14-7-5-8(16-3-15-5)20-10(13)19-7/h3H,1-2H2,(H,17,18)(H4,13,14,15,16,19,20)

> <INCHI_KEY>
YYLQOHRGXSPMPT-UHFFFAOYSA-N

> <FORMULA>
C10H10Br2N8

> <MOLECULAR_WEIGHT>
402.054

> <EXACT_MASS>
399.939518

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
31.936121279144718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N6-[2-(2,5-dibromo-1H-imidazol-4-yl)ethyl]-9H-purine-2,6-diamine

> <JCHEM_LOGP>
1.0782143733333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.235486997782969

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.572611167124004

> <JCHEM_PKA_STRONGEST_BASIC>
5.965178610059551

> <JCHEM_POLAR_SURFACE_AREA>
121.19

> <JCHEM_REFRACTIVITY>
83.51329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N6-[2-(2,5-dibromo-1H-imidazol-4-yl)ethyl]-9H-purine-2,6-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-23         0                                  
HETATM    1  N   UNK     0       7.591   4.383   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.258   2.073   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.924  -0.237   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -2.547   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.591  -3.317   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.998  -2.691   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0       9.318  -1.184   0.000  0.00  0.00          Br+0
HETATM   11  N   UNK     0      10.029  -3.835   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.259  -5.169   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0       9.885  -6.576   0.000  0.00  0.00          Br+0
HETATM   14  N   UNK     0       7.752  -4.849   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8                                                       
CONECT   15    4   16   19                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20   16    2                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₁₀Br₂N₈

Average Mass

402.0540 Da

Monoisotopic Mass

399.93952 Da

IUPAC Name

N6-[2-(2,5-dibromo-1H-imidazol-4-yl)ethyl]-9H-purine-2,6-diamine

Traditional Name

N6-[2-(2,5-dibromo-1H-imidazol-4-yl)ethyl]-9H-purine-2,6-diamine

CAS Registry Number

Not Available

SMILES

NC1=NC(NCCC2=C(Br)NC(Br)=N2)=C2N=CNC2=N1

InChI Identifier

InChI=1S/C10H10Br2N8/c11-6-4(17-9(12)18-6)1-2-14-7-5-8(16-3-15-5)20-10(13)19-7/h3H,1-2H2,(H,17,18)(H4,13,14,15,16,19,20)

InChI Key

YYLQOHRGXSPMPT-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	dayani.sarathparakumge@nih.gov	National Cancer Institute	Dayani Sarath Parakumge	2024-07-31	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	dayani.sarathparakumge@nih.gov	National Cancer Institute	Dayani Sarath Parakumge	2024-07-31	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	dayani.sarathparakumge@nih.gov	National Cancer Institute	Dayani Sarath Parakumge	2024-07-31	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	dayani.sarathparakumge@nih.gov	National Cancer Institute	Dayani Sarath Parakumge	2024-07-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	dayani.sarathparakumge@nih.gov	National Cancer Institute	Dayani Sarath Parakumge	2024-07-31	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-alkylaminopurines

Alternative Parents

Substituents

6-alkylaminopurine
Trisubstituted imidazole
2,4,5-trisubstituted-imidazole
Secondary aliphatic/aromatic amine
Imidolactam
Pyrimidine
Heteroaromatic compound
2-imidazoline
Imidazole
Azole
Formamidine
Azacycle
Bromoalkene
Haloalkene
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Vinyl halide
Vinyl bromide
Secondary amine
Secondary aliphatic amine
Amidine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Organobromide
Organohalogen compound
Amine
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	1.08	ChemAxon
pKa (Strongest Acidic)	9.57	ChemAxon
pKa (Strongest Basic)	5.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.51 m³·mol⁻¹	ChemAxon
Polarizability	31.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Acroamine A7 (NP0333653)

MOL for NP0333653 (Acroamine A7)

3D MOL for NP0333653 (Acroamine A7)

3D SDF for NP0333653 (Acroamine A7)

3D-SDF for NP0333653 (Acroamine A7)

PDB for NP0333653 (Acroamine A7)

3D PDB for NP0333653 (Acroamine A7)

SMILES for NP0333653 (Acroamine A7)

INCHI for NP0333653 (Acroamine A7)

Structure for NP0333653 (Acroamine A7)

3D Structure for NP0333653 (Acroamine A7)