6-pyrimidin-2-ylsulfanyl-7H-purine

C9H6N6S — CID 514788

IUPAC6-pyrimidin-2-ylsulfanyl-7H-purine
SMILESc1cnc(Sc2ncnc3nc[nH]c23)nc1
InChIInChI=1S/C9H6N6S/c1-2-10-9(11-3-1)16-8-6-7(13-4-12-6)14-5-15-8/h1-5H,(H,12,13,14,15)
InChIKeyBJRWUKRUHYBNTA-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.29
Rot. Bonds2

About 6-pyrimidin-2-ylsulfanyl-7H-purine

6-pyrimidin-2-ylsulfanyl-7H-purine (PubChem CID 514788) has the molecular formula C9H6N6S and a molecular weight of 230.26 g/mol. Its IUPAC name is 6-pyrimidin-2-ylsulfanyl-7H-purine.

Molecular Properties

Compound Name6-pyrimidin-2-ylsulfanyl-7H-purine
PubChem CID514788
Molecular FormulaC9H6N6S
Molecular Weight230.26 g/mol
Exact Mass230.04
IUPAC Name6-pyrimidin-2-ylsulfanyl-7H-purine
SMILESc1cnc(Sc2ncnc3nc[nH]c23)nc1
InChIInChI=1S/C9H6N6S/c1-2-10-9(11-3-1)16-8-6-7(13-4-12-6)14-5-15-8/h1-5H,(H,12,13,14,15)
InChIKeyBJRWUKRUHYBNTA-UHFFFAOYSA-N
XLogP1.29
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(Allylthio)purine
CID 3633259
2-[(6-amino-7H-purin-2-yl)sulfanyl]-N-(2-pyrimidinyl)acetamide
CID 3385348
4-(7H-purin-8-yl)-1,3-thiazole
CID 12418007
6-Methylsulfanyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine
CID 46903612
6,6'-Thiodipurine
CID 5192092
1H-Purine, 2-chloro-6-(2-pyrimidinylthio)-
CID 11448461
2-N-pyrimidin-2-yl-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
CID 162668060
2-chloro-6-(1H-imidazol-2-ylsulfanyl)-9H-purine
CID 472956
6-(1H-imidazol-2-ylsulfanyl)-9H-purine
CID 478003
Ethyl thiopurine
CID 17869965
Butyl thiopurine
CID 17900158
Purine.pyrimidine
CID 18331659

Frequently Asked Questions

What is the IUPAC name of 6-pyrimidin-2-ylsulfanyl-7H-purine?
The IUPAC name of 6-pyrimidin-2-ylsulfanyl-7H-purine (CID 514788) is 6-pyrimidin-2-ylsulfanyl-7H-purine.
What is the SMILES notation for 6-pyrimidin-2-ylsulfanyl-7H-purine?
The canonical SMILES for 6-pyrimidin-2-ylsulfanyl-7H-purine is c1cnc(Sc2ncnc3nc[nH]c23)nc1.
What is the InChIKey of 6-pyrimidin-2-ylsulfanyl-7H-purine?
The InChIKey is BJRWUKRUHYBNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6S/c1-2-10-9(11-3-1)16-8-6-7(13-4-12-6)14-5-15-8/h1-5H,(H,12,13,14,15).
What are the key properties of 6-pyrimidin-2-ylsulfanyl-7H-purine?
6-pyrimidin-2-ylsulfanyl-7H-purine has a molecular weight of 230.26 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrimidin-2-ylsulfanyl-7H-purine is sourced from PubChem (CID 514788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).