Standard Compound Records

Database Entry: cq_10637

2D-Structure

3D-Structure

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Basic Information

Name:6-Dimethylaminopurine
Synonyms:Adenine, N,N-dimethyl-;Adenine, N6,N6- dimethyl- (6CI);Purine, 6-(dimethylamino) -;6,6-Dimethyladenine;6-(Dimethylamino) purine;DMAP;Dimethyladenine;N,N-Dimethyl- 6-aminopurine;N,N-Dimethyladenine;N6,N6-Dimethyladenine;Adenine, N,N- dimethyl- (8CI);Purine, 6-(dimethylamino) - (7CI);6-Dimethylaminopurine;N,N-dimethyl-7H-purin-6-amine;1H-Purin-6-amine, N,N-dimethyl-;6-(Dimethylamino)purine;6-Dimethylamino-9H-purine;938-55-6;Adenine, N6,N6-dimethyl-;N(Sup6),N(sup6)-Dimethyladenine;N,N-Dimethyl-6-aminopurine;N,N-Dimethyl-9H-purin-6-amine;Purine, 6-(dimethylamino)-;HMDB00473;;6-(dimethylamino)-Purine;N,N-dimethyl-Adenine;N6,N6-dimethyl-Adenine
Molecular Weight:163.17986
Formula:C7H9N5
CAS:938-55-6
Isomeric SMILES:CN(C)C1=NC=NC2=C1NC=N2
Canonical SMILES:CN(C)C1=NC=NC2=C1NC=N2
InChI:InChI=1/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)
Experimental Water Solubility:
Predicted Water Solubility:3.23 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.53 [Predicted by ALOGPS]; 0.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:326310
PubChem CID:3134
ChemIDplus:
CHEBI:
HMDB:|HMDB00473|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00473||

HMDB_EXPERIMENTAL_HSQC: HMDB00473||

HMDB_PREDICTED_HNMR: HMDB00473 ||

HMDB_PREDICTED_CNMR: HMDB00473 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N14921,20,181212N_AN_AN_AN_A
2N13819,16,188N_AN_AN_AN_A
3N11617,1699N_AN_AN_AN_A
4N12718,151111N_AN_AN_AN_A
5N10517,151010N_AN_AN_AN_A
6C1211514,7,8,91140.2N_AN_AN_A
7C1201514,4,5,62140.2N_AN_AN_A
8C4181314,12,1977167.5N_AN_AN_A
9C4171211,10,1966152.0N_AN_AN_A
10C4191413,18,1755122.5N_AN_AN_A
11C3161113,11,333135.5N_AN_AN_A
12C3151012,10,244156.0N_AN_AN_A
13H1113N_AN_A13.4N_AN_AN_A
14H4420N_AN_A2.47N_AN_AN_A
15H5420N_AN_A2.47N_AN_AN_A
16H6420N_AN_A2.47N_AN_AN_A
17H7421N_AN_A2.47N_AN_AN_A
18H8421N_AN_A2.47N_AN_AN_A
19H9421N_AN_A2.47N_AN_AN_A
20H3316N_AN_A7.7N_AN_AN_A
21H2215N_AN_A8.39N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00473||

C12N14 Mass data:163.085795315
C13N14 Mass data:170.109279179
C12N15 Mass data:168.070969781
C13N15 Mass data:175.094453645

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 I7
Isomer:
Salt:
Data Source:hmdb
Similar Structure:|cq_10882|
Comments: