[(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol

C15H21N5OS — CID 67797300

IUPAC[(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
SMILESCCCCSc1nc(N)nc2c1ncn2[C@H]1C=C[C@@H](CO)C1
InChIInChI=1S/C15H21N5OS/c1-2-3-6-22-14-12-13(18-15(16)19-14)20(9-17-12)11-5-4-10(7-11)8-21/h4-5,9-11,21H,2-3,6-8H2,1H3,(H2,16,18,19)/t10-,11+/m1/s1
InChIKeyDBWFETXZRLZFGZ-MNOVXSKESA-N
MW319.43 g/mol
LogP2.41
Rot. Bonds6

About [(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol

[(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol (PubChem CID 67797300) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is [(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
PubChem CID67797300
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name[(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
SMILESCCCCSc1nc(N)nc2c1ncn2[C@H]1C=C[C@@H](CO)C1
InChIInChI=1S/C15H21N5OS/c1-2-3-6-22-14-12-13(18-15(16)19-14)20(9-17-12)11-5-4-10(7-11)8-21/h4-5,9-11,21H,2-3,6-8H2,1H3,(H2,16,18,19)/t10-,11+/m1/s1
InChIKeyDBWFETXZRLZFGZ-MNOVXSKESA-N
XLogP2.41
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 19822747
[(1S,4R)-4-(2-amino-6-methylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 67797601
[4-(2-amino-6-methylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 19822707
[4-(2-amino-6-cyclobutylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 19822706
[(1R,4S)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 10243640
[(1R,4S)-4-[2-amino-6-(dimethylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 18646989
[4-[2-amino-6-(dimethylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 19822746
[(1R,4S)-4-[2-amino-6-[cyclopropyl(ethyl)amino]purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 57063501
2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purine-6-carboxylic acid
CID 156545301
[4-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)cyclopent-2-en-1-yl]methanol;ethane
CID 156801971
(2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 127261544
[(1S,4R)-4-[[2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-6-yl]amino]cyclopent-2-en-1-yl]methanol
CID 171382578

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol (CID 67797300) is [(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol is CCCCSc1nc(N)nc2c1ncn2[C@H]1C=C[C@@H](CO)C1.
What is the InChIKey of [(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol?
The InChIKey is DBWFETXZRLZFGZ-MNOVXSKESA-N. The full InChI is InChI=1S/C15H21N5OS/c1-2-3-6-22-14-12-13(18-15(16)19-14)20(9-17-12)11-5-4-10(7-11)8-21/h4-5,9-11,21H,2-3,6-8H2,1H3,(H2,16,18,19)/t10-,11+/m1/s1.
What are the key properties of [(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol?
[(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol has a molecular weight of 319.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-(2-amino-6-butylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 67797300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).