Standard Compound Records

Database Entry: cq_16293

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:6-(Ethylthio)purine;6-Ethylmercaptopurine
Synonyms:6-(Ethylthio)purine;6-Ethylmercaptopurine
Molecular Weight:180.23022
Formula:C7H8N4S
CAS:5417-84-5
Isomeric SMILES:[H]N1C([H])=NC2=C1C(SC([H])([H])C([H])([H])[H])=NC([H])=N2
Canonical SMILES:
InChI:InChI=1/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)
Experimental Water Solubility:
Predicted Water Solubility:1.80 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.48 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14623
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|6_ethylmercaptopurine|

NMR related

MMCD Experimental_NMR: expnmr_00745 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4161318,9,1077166.5N_AN_AN_A
2C4181516,17,1355132.5N_AN_AN_A
3S9616,201212N_AN_AN_AN_A
4N10716,141111N_AN_AN_AN_A
5C4171418,12,1166152.0N_AN_AN_A
6N131018,15,188N_AN_AN_AN_A
7C3141110,11,244156.5N_AN_AN_A
8N12917,1599N_AN_AN_AN_A
9N11817,141010N_AN_AN_AN_A
10C3151213,12,333135.5N_AN_AN_A
11C220179,19,7,82229.4N_AN_AN_A
12C1191620,4,5,61114.3N_AN_AN_A
13H1113N_AN_A13.4N_AN_AN_A
14H2214N_AN_A9.02N_AN_AN_A
15H3315N_AN_A7.7N_AN_AN_A
16H7520N_AN_A2.97N_AN_AN_A
17H8520N_AN_A2.97N_AN_AN_A
18H4419N_AN_A1.22N_AN_AN_A
19H5419N_AN_A1.22N_AN_AN_A
20H6419N_AN_A1.22N_AN_AN_A

Mass Spectra related

C12N14 Mass data:180.046966968
C13N14 Mass data:187.070450832
C12N15 Mass data:184.03510654
C13N15 Mass data:191.058590405

Miscellanea

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