2-Mercaptopurine
C₅H₄N₄S·152.180 g/mol·CID 3015569
IUPAC: 3,7-dihydropurine-2-thione
Also known as: 28128-19-0, 2-Thiopurine, Purine-2-thiol, 1,3-Dihydro-2H-purine-2-thione, 2H-Purine-2-thione, 1,3-dihydro- (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
152.180g/mol
Exact Mass
152.015667Da
Monoisotopic Mass
152.015667Da
XLogP
0.1
Polar Surface Area
85.2Ų
Complexity
190
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
2
Rotatable Bonds
0
Heavy Atoms
10
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 152.2 g/mol
MW ≤ 500
✓ 0.1
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H302Harmful if swallowedH318Causes serious eye damage
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C5H4N4S/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)
Isomers8 compounds with formula C₅H₄N₄S
3,7-dihydropurine-6-thione
CID 667490 · 152.2 g/mol
1,7-dihydropyrazolo[5,4-d]pyrimidine-4-thione
CID 135445058 · 152.2 g/mol
5-thiophen-2-yl-2H-tetrazole
CID 235702 · 152.2 g/mol
[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 350611 · 152.2 g/mol
5-thiophen-3-yl-2H-tetrazole
CID 542538 · 152.2 g/mol
7,9-dihydropurine-8-thione
CID 4265275 · 152.2 g/mol
2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
CID 57116692 · 152.2 g/mol
6-amino-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 2822202 · 152.2 g/mol