Standard Compound Records

Database Entry: cq_02109

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Thiopurine S-methylether;6-Methylthiopurine
Synonyms:Thiopurine S-methylether;6-Methylthiopurine;1H-Purine, 6-(methylthio)-;1H-Purine, 6-(methylthio)- (9CI);50-66-8;6-(Methylthio)purine;6-Methyl MP;6-Methylmercaptopurine;AI3-26418;EINECS 200-057-3;NSC 20105;PURINE, 6-(METHYLTHIO)-;S-Methyl-6-mercaptopurine;SQ 8343;6-methylsulfanyl-7H-purine
Molecular Weight:166.20364
Formula:C6H6N4S
CAS:50-66-8
Isomeric SMILES:CSC1=NC=NC2=C1NC=N2
Canonical SMILES:CSC1=NC=NC2=C1NC=N2
InChI:InChI=1/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
Experimental Water Solubility:769 mg/L [BEILSTEIN]
Predicted Water Solubility:3.47 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.24 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C03542
PubChem SID:148565
PubChem CID:5778
ChemIDplus:000050668
CHEBI:28279
HMDB:
PDB Component ID:
MetaCyc ID:
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
1C117157,4,5,61114.8N_AN_AN_A
2C3131111,10,322135.5N_AN_AN_A
3C312109,8,233156.5N_AN_AN_A
4C4161415,14,1144132.5N_AN_AN_A
5C4151316,10,955152.0N_AN_AN_A
6C4141216,8,766166.5N_AN_AN_A
7N11913,16,177N_AN_AN_AN_A
8N10813,1588N_AN_AN_AN_A
9N9712,1599N_AN_AN_AN_A
10N8612,141010N_AN_AN_AN_A
11S7517,141111N_AN_AN_AN_A
12H4417N_AN_A2.47N_AN_AN_A
13H5417N_AN_A2.47N_AN_AN_A
14H6417N_AN_A2.47N_AN_AN_A
15H3313N_AN_A7.7N_AN_AN_A
16H2212N_AN_A9.02N_AN_AN_A
17H1111N_AN_A13.4N_AN_AN_A

Mass Spectra related

C12N14 Mass data:166.031316903
C13N14 Mass data:172.05144593
C12N15 Mass data:170.019456476
C13N15 Mass data:176.039585503

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: