Standard Compound Records

Database Entry: cq_10466

2D-Structure

3D-Structure

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Basic Information

Name:isopentenyl adenosine;iPA
Synonyms:isopentenyl adenosine;iPA;2-IPA;2iPA;6-(3-Methyl-2-butenylamino)purine riboside;6-(gamma,gamma-Dimethylallylamino)purine riboside;6-N-((3-Methyl-2-butenyl)amino)-9-beta-D-ribofuranosyl-9H-purine;6-N-((3-Methyl-2-butenyl)amino)-9beta-D-ribofuranosylpurine;7724-76-7;9beta-D-Ribofuranosyl-9H-purine, N-(3-methyl-2-butenylamino)-;ADENOSINE, N-(3-METHYL-2-BUTENYL)-;Dimethylallyladenosine;EINECS 231-771-3;Isopentenyl adenine riboside;Isopentenyladenosine;Isopentenyladenosine riboside;N(sup 6)-(2-Isopentenyl)adenosine;N(sup 6)-(delta(sup 2)-Isopentenyl)adenosine;N(sup 6)-Dimethylallyladenosine;N(sup 6)-Isopentenyladenosine;N-(3-Methyl-2-butenyl)adenosine;N-Isopentenyladenosine;N6-(2-Isopentenyl)adenosine;N6-(3-Methyl-2-butenyl)adenosine;N6-Isopentenyladenosine;NSC 105546;Riboprina [INN-Spanish];Riboprine;Riboprine [USAN:INN];Riboprinum [INN-Latin];SQ 22558;ZK 20 242;(2R,3R,4S,5S)-2-[6-(3-methylbut-2-enylamino)purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol;(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol;(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]tetrahydrofuran-3,4-diol
Molecular Weight:335.35834
Formula:C15H21N5O4
CAS:7724-76-7
Isomeric SMILES:CC(=CCNC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C
Canonical SMILES:CC(=CCNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)C
InChI:InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.01 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.38 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:166919
PubChem CID:24405
ChemIDplus:007724767
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-4207|
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
1C1383137,8,9,101125.3N_AN_AN_A
2C1393137,11,12,132119.3N_AN_AN_A
3C3312426,27,566152.5N_AN_AN_A
4C3322528,30,677140.5N_AN_AN_A
5C2413333,29,16,174439.1N_AN_AN_A
6C2403244,22,14,155561.6N_AN_AN_A
7C3332641,37,733121.5N_AN_AN_A
8C4362934,35,281010119.5N_AN_AN_A
9C4342736,26,291313154.5N_AN_AN_A
10C4352836,27,301414150.0N_AN_AN_A
11C3443640,45,25,209984.0N_AN_AN_A
12C3453744,43,24,21111175.4N_AN_AN_A
13C3433545,42,23,19121273.7N_AN_AN_A
14C3423443,30,25,18151590.8N_AN_AN_A
15C4373038,39,3388132.0N_AN_AN_A
16N261931,341717N_AN_AN_AN_A
17N272031,351818N_AN_AN_AN_A
18N282132,361919N_AN_AN_AN_A
19N292241,34,41616N_AN_AN_AN_A
20N302332,35,422020N_AN_AN_AN_A
21O221540,12121N_AN_AN_AN_A
22O241745,32222N_AN_AN_AN_A
23O231643,22323N_AN_AN_AN_A
24O251844,422424N_AN_AN_AN_A
25H8838N_AN_A1.71N_AN_AN_A
26H9838N_AN_A1.71N_AN_AN_A
27H10838N_AN_A1.71N_AN_AN_A
28H11839N_AN_A1.71N_AN_AN_A
29H12839N_AN_A1.71N_AN_AN_A
30H13839N_AN_A1.71N_AN_AN_A
31H5531N_AN_A8.12N_AN_AN_A
32H6632N_AN_A8.68N_AN_AN_A
33H161041N_AN_A3.73N_AN_AN_A
34H171041N_AN_A3.73N_AN_AN_A
35H14940N_AN_A3.535N_AN_AN_A
36H15940N_AN_A3.785N_AN_AN_A
37H7733N_AN_A5.33N_AN_AN_A
38H201344N_AN_A3.91N_AN_AN_A
39H211445N_AN_A3.65N_AN_AN_A
40H191243N_AN_A3.66N_AN_AN_A
41H181142N_AN_A6.03N_AN_AN_A
42H4429N_AN_A7.39N_AN_AN_A
43H1122N_AN_A4.78N_AN_AN_A
44H3324N_AN_A4.81N_AN_AN_A
45H2223N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:335.159354188
C13N14 Mass data:350.209676756
C12N15 Mass data:340.144528654
C13N15 Mass data:355.194851222

Miscellanea

Order_Status:DONE
Organism:ath_tair; avar240292; lpne272624
Location:
Isomer:
Salt:
Data Source:tair;biocyc
Similar Structure:
Comments: