Standard Compound Records

Database Entry: cq_02394

2D-Structure

3D-Structure

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Basic Information

Name:N6-(delta2-Isopentenyl)-adenine;N6-(3-Methylbut-2-enyl)adenine;6-(gamma,gamma-Dimethylallylamino)purine;N6-Dimethylallyladenine
Synonyms:N6-(delta2-Isopentenyl)-adenine;N6-(3-Methylbut-2-enyl)adenine;6-(gamma,gamma-Dimethylallylamino)purine;N6-Dimethylallyladenine;13255-47-5;1H-Purin-6-amine, N-(3-methyl-2-butenyl)- (9CI);2365-40-4;2ip;5122-37-2;6-((3-Methyl-2-butenyl)amino)purine;Adenine, N-(3-methyl-2-butenyl)- (8CI);Dimethylallyladenine;IPADE;Isopentenyl adenine;Isopentenyladenine;N(6)-(delta(2)-Isopentenyl)adenine;N-(3-Methyl-2-butenyl)-1H-purin-6-amine;N-(3-Methyl-2-butenyl)adenine;N-(delta2-Isopentenyl)adenine;N-(gamma,gamma-Dimethylallyl)adenine;N6-(3-Methyl-2-butenyl)adenine;N6-(delta2-Isopentenyl)adenine;N6-(delta2-Isopentenyl)aminopurine;N6-Isopentenyladenine;NSC 106958;N-(3-methylbut-2-enyl)-7H-purin-6-amine;6-(3,3-Dimethylallylamino)purine;6-(g,g-dimethylallylamino)purine;N-(3-methyl-2-butenyl)-(8CI)-adenine;N-(delta-2-isopentenyl)adenine;N6-(2-isopentenyl)adenine;N6-(delta-2-isopentenyl)-adenine;N6-(delta-2-isopentenyl)aminopurine;N6-Delta2-isopentenyladenine;iP
Molecular Weight:203.24372
Formula:C10H13N5
CAS:13255-47-5;2365-40-4;5122-37-2
Isomeric SMILES:CC(=CCNC1=NC=NC2=C1NC=N2)C
Canonical SMILES:CC(=CCNC1=NC=NC2=C1NC=N2)C
InChI:InChI=1/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
Experimental Water Solubility:
Predicted Water Solubility:0.0862 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.21 [Predicted by ALOGPS]; 1.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C04083
PubChem SID:669030
PubChem CID:92180
ChemIDplus:002365404
CHEBI:17660
HMDB:|HMDB02313|
PDB Component ID:
MetaCyc ID:|CPD-4209||N6-DIMETHYLALLYLADENINE|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1262025,6,7,81125.3N_AN_AN_A
2C1272025,9,10,112119.3N_AN_AN_A
3C3201417,15,455135.5N_AN_AN_A
4C3191314,16,366156.0N_AN_AN_A
5C2282123,18,12,134439.1N_AN_AN_A
6C3231728,25,533121.5N_AN_AN_A
7C4241821,22,1788122.5N_AN_AN_A
8C4211524,15,141010152.0N_AN_AN_A
9C4221624,16,1899167.5N_AN_AN_A
10C4251926,27,2377132.0N_AN_AN_A
11N171120,24,11212N_AN_AN_AN_A
12N15920,211313N_AN_AN_AN_A
13N14819,211515N_AN_AN_AN_A
14N161019,221414N_AN_AN_AN_A
15N181228,22,21111N_AN_AN_AN_A
16H6626N_AN_A1.71N_AN_AN_A
17H7626N_AN_A1.71N_AN_AN_A
18H8626N_AN_A1.71N_AN_AN_A
19H9627N_AN_A1.71N_AN_AN_A
20H10627N_AN_A1.71N_AN_AN_A
21H11627N_AN_A1.71N_AN_AN_A
22H12728N_AN_A3.73N_AN_AN_A
23H13728N_AN_A3.73N_AN_AN_A
24H4420N_AN_A7.7N_AN_AN_A
25H3319N_AN_A8.39N_AN_AN_A
26H5523N_AN_A5.33N_AN_AN_A
27H1117N_AN_A13.4N_AN_AN_A
28H2218N_AN_A7.39N_AN_AN_A

Mass Spectra related

C12N14 Mass data:203.117095443
C13N14 Mass data:213.150643821
C12N15 Mass data:208.102269909
C13N15 Mass data:218.135818287

Miscellanea

Order_Status:DONE
Organism:ath_tair; hsa; avar240292; lpne272624; meta
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_16143|
Comments: drug