6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine

C13H19N5S — CID 95622987

IUPAC6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine
SMILESCCS[C@H]1CCCCN(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C13H19N5S/c1-2-19-10-5-3-4-6-18(7-10)13-11-12(15-8-14-11)16-9-17-13/h8-10H,2-7H2,1H3,(H,14,15,16,17)/t10-/m0/s1
InChIKeyZBNJRKZDHHDACE-JTQLQIEISA-N
MW277.40 g/mol
LogP2.46
Rot. Bonds3

About 6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine

6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine (PubChem CID 95622987) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine
PubChem CID95622987
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine
SMILESCCS[C@H]1CCCCN(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C13H19N5S/c1-2-19-10-5-3-4-6-18(7-10)13-11-12(15-8-14-11)16-9-17-13/h8-10H,2-7H2,1H3,(H,14,15,16,17)/t10-/m0/s1
InChIKeyZBNJRKZDHHDACE-JTQLQIEISA-N
XLogP2.46
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-(7H-purin-6-yl)piperidin-3-amine
CID 62545839
1-[1-(7H-purin-6-yl)pyrrolidin-3-yl]ethanamine
CID 103976832
6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-7H-purine
CID 94022802
6-(3-methylpiperazin-1-yl)-7H-purine
CID 62479456
N-methyl-N-[[1-(7H-purin-6-yl)pyrrolidin-3-yl]methyl]ethanamine
CID 146128239
[1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine
CID 62061504
6-(4-chloropiperidin-1-yl)-7H-purine
CID 63388487
(2R)-2-ethyl-4-(7H-purin-6-yl)morpholine
CID 94145887
6-(2-methylpiperidin-1-yl)-7H-purine
CID 131955162
(3S)-N-(2-methylpropyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40920678
6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine
CID 167781309
1-[1-(7H-purin-6-yl)piperidin-4-yl]ethane-1,2-diol
CID 138385634

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine?
The IUPAC name of 6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine (CID 95622987) is 6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine.
What is the SMILES notation for 6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine?
The canonical SMILES for 6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine is CCS[C@H]1CCCCN(c2ncnc3nc[nH]c23)C1.
What is the InChIKey of 6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine?
The InChIKey is ZBNJRKZDHHDACE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N5S/c1-2-19-10-5-3-4-6-18(7-10)13-11-12(15-8-14-11)16-9-17-13/h8-10H,2-7H2,1H3,(H,14,15,16,17)/t10-/m0/s1.
What are the key properties of 6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine?
6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine has a molecular weight of 277.40 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine is sourced from PubChem (CID 95622987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).