NP-MRD: Showing NP-Card for 1-[5-(6-imino-1,3-dimethyl-2h-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-4a-ol (NP0205513)

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Record Information

Version

2.0

Created at

2022-09-05 01:26:35 UTC

Updated at

2022-09-05 01:26:35 UTC

NP-MRD ID

NP0205513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[5-(6-imino-1,3-dimethyl-2h-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-4a-ol

Description

1-[5-(6-Imino-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-decahydronaphthalen-4a-ol belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. 1-[5-(6-imino-1,3-dimethyl-2h-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-4a-ol is found in Agelas mauritiana. 1-[5-(6-Imino-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-decahydronaphthalen-4a-ol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261503152D          

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M  END

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M  END


  Mrv1533004261503152D          

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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
  2 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  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 21 32  1  0  0  0  0
 24 32  2  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(O)C(CCCC2(C)C)C1(C)CCC(C)=CCN1C=NC2=C1C(=N)N(C)CN2C

> <INCHI_IDENTIFIER>
InChI=1S/C27H45N5O/c1-19(12-16-32-17-29-24-22(32)23(28)30(6)18-31(24)7)10-14-26(5)20(2)11-15-27(33)21(26)9-8-13-25(27,3)4/h12,17,20-21,28,33H,8-11,13-16,18H2,1-7H3

> <INCHI_KEY>
UMYDEMPHXCZYBB-UHFFFAOYSA-N

> <FORMULA>
C27H45N5O

> <MOLECULAR_WEIGHT>
455.691

> <EXACT_MASS>
455.362411089

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.30183228131629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[5-(6-imino-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-decahydronaphthalen-4a-ol

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
5.043771599999998

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.633126124477554

> <JCHEM_POLAR_SURFACE_AREA>
68.38

> <JCHEM_REFRACTIVITY>
148.5775

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(6-imino-1,3-dimethyl-2H-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2H-naphthalen-4a-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0     -15.633   0.876   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.740  -0.194   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.221   0.230   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -19.328  -0.839   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.956  -2.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -20.436  -1.909   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -17.476  -2.758   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.103  -4.252   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.211  -5.322   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.691  -4.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.064  -3.403   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -21.570  -3.724   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.171  -2.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.368  -1.688   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.260  -2.758   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.861  -1.368   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.831  -2.513   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.325  -2.192   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.294  -3.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.788  -3.017   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -9.312  -1.552   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -10.217  -0.306   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -9.312   0.940   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -7.847   0.464   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -6.514   1.234   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -6.514   2.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.180   0.464   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -5.180  -1.076   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -3.846  -1.846   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.514  -1.846   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -6.514  -3.386   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -7.847  -1.076   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.849  -0.728   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   11                                             
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7    2   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   21   24                                                  
CONECT   33   18                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₅N₅O

Average Mass

455.6910 Da

Monoisotopic Mass

455.36241 Da

IUPAC Name

1-[5-(6-imino-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-decahydronaphthalen-4a-ol

Traditional Name

1-[5-(6-imino-1,3-dimethyl-2H-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2H-naphthalen-4a-ol

CAS Registry Number

Not Available

SMILES

CC1CCC2(O)C(CCCC2(C)C)C1(C)CCC(C)=CCN1C=NC2=C1C(=N)N(C)CN2C

InChI Identifier

InChI=1S/C27H45N5O/c1-19(12-16-32-17-29-24-22(32)23(28)30(6)18-31(24)7)10-14-26(5)20(2)11-15-27(33)21(26)9-8-13-25(27,3)4/h12,17,20-21,28,33H,8-11,13-16,18H2,1-7H3

InChI Key

UMYDEMPHXCZYBB-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
Agelas mauritiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Purines and purine derivatives

Alternative Parents

Substituents

Purine
Dialkylarylamine
N-substituted imidazole
Imidolactam
Azole
Cyclic alcohol
Imidazole
Tertiary alcohol
Heteroaromatic compound
Amidine
Carboximidamide
Azacycle
Carboxylic acid amidine
Alcohol
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
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	4.89	ALOGPS
logP	5.04	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	10.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	148.58 m³·mol⁻¹	ChemAxon
Polarizability	54.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

78410510

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[5-(6-imino-1,3-dimethyl-2h-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-4a-ol (NP0205513)

MOL for NP0205513 (1-[5-(6-imino-1,3-dimethyl-2h-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-4a-ol)

3D MOL for NP0205513 (1-[5-(6-imino-1,3-dimethyl-2h-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-4a-ol)

3D SDF for NP0205513 (1-[5-(6-imino-1,3-dimethyl-2h-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-4a-ol)

3D-SDF for NP0205513 (1-[5-(6-imino-1,3-dimethyl-2h-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-4a-ol)

PDB for NP0205513 (1-[5-(6-imino-1,3-dimethyl-2h-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-4a-ol)

3D PDB for NP0205513 (1-[5-(6-imino-1,3-dimethyl-2h-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-4a-ol)

SMILES for NP0205513 (1-[5-(6-imino-1,3-dimethyl-2h-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-4a-ol)

INCHI for NP0205513 (1-[5-(6-imino-1,3-dimethyl-2h-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-4a-ol)

Structure for NP0205513 (1-[5-(6-imino-1,3-dimethyl-2h-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-4a-ol)

3D Structure for NP0205513 (1-[5-(6-imino-1,3-dimethyl-2h-purin-7-yl)-3-methylpent-3-en-1-yl]-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-4a-ol)