2-chloro-6-(3-methylbutylsulfanyl)-7H-purine

C10H13ClN4S — CID 107751341

IUPAC2-chloro-6-(3-methylbutylsulfanyl)-7H-purine
SMILESCC(C)CCSc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H13ClN4S/c1-6(2)3-4-16-9-7-8(13-5-12-7)14-10(11)15-9/h5-6H,3-4H2,1-2H3,(H,12,13,14,15)
InChIKeyGRDSAKZAXOLNRO-UHFFFAOYSA-N
MW256.76 g/mol
LogP3.14
Rot. Bonds4

About 2-chloro-6-(3-methylbutylsulfanyl)-7H-purine

2-chloro-6-(3-methylbutylsulfanyl)-7H-purine (PubChem CID 107751341) has the molecular formula C10H13ClN4S and a molecular weight of 256.76 g/mol. Its IUPAC name is 2-chloro-6-(3-methylbutylsulfanyl)-7H-purine.

Molecular Properties

Compound Name2-chloro-6-(3-methylbutylsulfanyl)-7H-purine
PubChem CID107751341
Molecular FormulaC10H13ClN4S
Molecular Weight256.76 g/mol
Exact Mass256.05
IUPAC Name2-chloro-6-(3-methylbutylsulfanyl)-7H-purine
SMILESCC(C)CCSc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H13ClN4S/c1-6(2)3-4-16-9-7-8(13-5-12-7)14-10(11)15-9/h5-6H,3-4H2,1-2H3,(H,12,13,14,15)
InChIKeyGRDSAKZAXOLNRO-UHFFFAOYSA-N
XLogP3.14
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-pentylsulfanyl-7H-purine
CID 107751100
2-chloro-6-(4-methylpentan-2-yloxy)-7H-purine
CID 104786882
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-7H-purin-6-amine
CID 104787270
2-chloro-N-(5-methylhexyl)-7H-purin-6-amine
CID 113442702
2-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1,3-thiazole
CID 104787517
2,4-dichloro-6-(3-methylbutylsulfanyl)-1,3,5-triazine
CID 107751337
2,6-dichloro-7H-purine
CID 10750289
2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 104787570
2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine
CID 104787572
2-chloro-N-ethyl-N-propan-2-yl-7H-purin-6-amine
CID 104787141
2-chloro-N-(1-methoxypropan-2-yl)-N-methyl-7H-purin-6-amine
CID 104787232
2-chloro-4-methoxy-6-(3-methylbutylsulfanyl)-1,3,5-triazine
CID 107751314

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-methylbutylsulfanyl)-7H-purine?
The IUPAC name of 2-chloro-6-(3-methylbutylsulfanyl)-7H-purine (CID 107751341) is 2-chloro-6-(3-methylbutylsulfanyl)-7H-purine.
What is the SMILES notation for 2-chloro-6-(3-methylbutylsulfanyl)-7H-purine?
The canonical SMILES for 2-chloro-6-(3-methylbutylsulfanyl)-7H-purine is CC(C)CCSc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 2-chloro-6-(3-methylbutylsulfanyl)-7H-purine?
The InChIKey is GRDSAKZAXOLNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4S/c1-6(2)3-4-16-9-7-8(13-5-12-7)14-10(11)15-9/h5-6H,3-4H2,1-2H3,(H,12,13,14,15).
What are the key properties of 2-chloro-6-(3-methylbutylsulfanyl)-7H-purine?
2-chloro-6-(3-methylbutylsulfanyl)-7H-purine has a molecular weight of 256.76 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-methylbutylsulfanyl)-7H-purine is sourced from PubChem (CID 107751341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).