2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid

C11H12N4O2S — CID 63098084

IUPAC2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C11H12N4O2S/c16-11(17)6-2-1-3-7(6)18-10-8-9(13-4-12-8)14-5-15-10/h4-7H,1-3H2,(H,16,17)(H,12,13,14,15)
InChIKeySPFUAJCAEPODBP-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.70
Rot. Bonds3

About 2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid

2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid (PubChem CID 63098084) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid
PubChem CID63098084
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C11H12N4O2S/c16-11(17)6-2-1-3-7(6)18-10-8-9(13-4-12-8)14-5-15-10/h4-7H,1-3H2,(H,16,17)(H,12,13,14,15)
InChIKeySPFUAJCAEPODBP-UHFFFAOYSA-N
XLogP1.70
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7H-purin-6-ylsulfanyl)cyclohexane-1-carbonitrile
CID 62253236
6-piperidin-4-ylsulfanyl-7H-purine
CID 62255046
1-(methylamino)-3-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 79653954
N-methyl-3-(7H-purin-6-ylsulfanyl)oxan-4-amine
CID 64633862
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
(Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid
CID 10376244
2-(1H-1,2,4-triazol-5-ylsulfanyl)cycloheptane-1-carboxylic acid
CID 63099433
1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 56736233
2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid
CID 62255768
2-cyclopropyl-2-(methylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid
CID 63919657
8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione
CID 91596176
2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid
CID 63920054

Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid (CID 63098084) is 2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1Sc1ncnc2nc[nH]c12.
What is the InChIKey of 2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid?
The InChIKey is SPFUAJCAEPODBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c16-11(17)6-2-1-3-7(6)18-10-8-9(13-4-12-8)14-5-15-10/h4-7H,1-3H2,(H,16,17)(H,12,13,14,15).
What are the key properties of 2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid?
2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 63098084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).