2-chloro-6-pentylsulfanyl-7H-purine

C10H13ClN4S — CID 107751100

IUPAC2-chloro-6-pentylsulfanyl-7H-purine
SMILESCCCCCSc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H13ClN4S/c1-2-3-4-5-16-9-7-8(13-6-12-7)14-10(11)15-9/h6H,2-5H2,1H3,(H,12,13,14,15)
InChIKeyWEEILEUYIDBUTI-UHFFFAOYSA-N
MW256.76 g/mol
LogP3.29
Rot. Bonds5

About 2-chloro-6-pentylsulfanyl-7H-purine

2-chloro-6-pentylsulfanyl-7H-purine (PubChem CID 107751100) has the molecular formula C10H13ClN4S and a molecular weight of 256.76 g/mol. Its IUPAC name is 2-chloro-6-pentylsulfanyl-7H-purine.

Molecular Properties

Compound Name2-chloro-6-pentylsulfanyl-7H-purine
PubChem CID107751100
Molecular FormulaC10H13ClN4S
Molecular Weight256.76 g/mol
Exact Mass256.05
IUPAC Name2-chloro-6-pentylsulfanyl-7H-purine
SMILESCCCCCSc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H13ClN4S/c1-2-3-4-5-16-9-7-8(13-6-12-7)14-10(11)15-9/h6H,2-5H2,1H3,(H,12,13,14,15)
InChIKeyWEEILEUYIDBUTI-UHFFFAOYSA-N
XLogP3.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(3-methylbutylsulfanyl)-7H-purine
CID 107751341
6-dodecylsulfanyl-7H-purine
CID 3778984
2,6-dichloro-7H-purine;tetrabutylazanium
CID 87468349
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
6-chloro-2-pentyl-7H-purine
CID 10978232
2-chloro-5-methyl-4-pentylsulfanylpyrimidine
CID 107751108
2-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1,3-thiazole
CID 104787517
ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate
CID 3478887
N-butyl-2-chloro-N-cyclopropyl-7H-purin-6-amine
CID 113453078
2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
2,6-dichloro-7H-purine
CID 10750289

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-pentylsulfanyl-7H-purine?
The IUPAC name of 2-chloro-6-pentylsulfanyl-7H-purine (CID 107751100) is 2-chloro-6-pentylsulfanyl-7H-purine.
What is the SMILES notation for 2-chloro-6-pentylsulfanyl-7H-purine?
The canonical SMILES for 2-chloro-6-pentylsulfanyl-7H-purine is CCCCCSc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 2-chloro-6-pentylsulfanyl-7H-purine?
The InChIKey is WEEILEUYIDBUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4S/c1-2-3-4-5-16-9-7-8(13-6-12-7)14-10(11)15-9/h6H,2-5H2,1H3,(H,12,13,14,15).
What are the key properties of 2-chloro-6-pentylsulfanyl-7H-purine?
2-chloro-6-pentylsulfanyl-7H-purine has a molecular weight of 256.76 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-pentylsulfanyl-7H-purine is sourced from PubChem (CID 107751100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).