2-pentylsulfanyl-1,7-dihydropurin-6-one

C10H14N4OS — CID 135469329

IUPAC2-pentylsulfanyl-1,7-dihydropurin-6-one
SMILESCCCCCSc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C10H14N4OS/c1-2-3-4-5-16-10-13-8-7(9(15)14-10)11-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14,15)
InChIKeyHRVGOCBPYAWHNA-UHFFFAOYSA-N
MW238.32 g/mol
LogP1.93
Rot. Bonds5

About 2-pentylsulfanyl-1,7-dihydropurin-6-one

2-pentylsulfanyl-1,7-dihydropurin-6-one (PubChem CID 135469329) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is 2-pentylsulfanyl-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-pentylsulfanyl-1,7-dihydropurin-6-one
PubChem CID135469329
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC Name2-pentylsulfanyl-1,7-dihydropurin-6-one
SMILESCCCCCSc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C10H14N4OS/c1-2-3-4-5-16-10-13-8-7(9(15)14-10)11-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14,15)
InChIKeyHRVGOCBPYAWHNA-UHFFFAOYSA-N
XLogP1.93
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
CID 135891893
5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135546485
2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one
CID 135999044
2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135509365
2-chloro-6-pentylsulfanyl-7H-purine
CID 107751100
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135525865
sodium 6-oxo-1,7-dihydropurine-2-thiolate
CID 135547004
2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135657664
N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
CID 135891904
6-dodecylsulfanyl-7H-purine
CID 3778984
2-methyl-1,7-dihydropurin-6-one
CID 135449674
3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid
CID 135891851

Frequently Asked Questions

What is the IUPAC name of 2-pentylsulfanyl-1,7-dihydropurin-6-one?
The IUPAC name of 2-pentylsulfanyl-1,7-dihydropurin-6-one (CID 135469329) is 2-pentylsulfanyl-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-pentylsulfanyl-1,7-dihydropurin-6-one?
The canonical SMILES for 2-pentylsulfanyl-1,7-dihydropurin-6-one is CCCCCSc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-pentylsulfanyl-1,7-dihydropurin-6-one?
The InChIKey is HRVGOCBPYAWHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS/c1-2-3-4-5-16-10-13-8-7(9(15)14-10)11-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14,15).
What are the key properties of 2-pentylsulfanyl-1,7-dihydropurin-6-one?
2-pentylsulfanyl-1,7-dihydropurin-6-one has a molecular weight of 238.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylsulfanyl-1,7-dihydropurin-6-one is sourced from PubChem (CID 135469329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).