2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate

C14H16ClN5O2 — CID 101026740

IUPAC2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1C=C[C@H](n2cnc3c(Cl)nc(N)nc32)C1
InChIInChI=1S/C14H16ClN5O2/c1-8(21)22-5-4-9-2-3-10(6-9)20-7-17-11-12(15)18-14(16)19-13(11)20/h2-3,7,9-10H,4-6H2,1H3,(H2,16,18,19)/t9-,10-/m0/s1
InChIKeyDSPYVOIHLXNRAX-UWVGGRQHSA-N
MW321.77 g/mol
LogP2.13
Rot. Bonds4

About 2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate

2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate (PubChem CID 101026740) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is 2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate
PubChem CID101026740
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Name2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1C=C[C@H](n2cnc3c(Cl)nc(N)nc32)C1
InChIInChI=1S/C14H16ClN5O2/c1-8(21)22-5-4-9-2-3-10(6-9)20-7-17-11-12(15)18-14(16)19-13(11)20/h2-3,7,9-10H,4-6H2,1H3,(H2,16,18,19)/t9-,10-/m0/s1
InChIKeyDSPYVOIHLXNRAX-UWVGGRQHSA-N
XLogP2.13
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate
CID 10914291
[(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate
CID 59017603
[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphite
CID 156694801
2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid
CID 57055659
2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purine-6-carboxylic acid
CID 156545301
[(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
[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methanol;[(1S,4R)-4-[2-amino-6-(3-methoxy-3-methylazetidin-1-yl)purin-9-yl]cyclopent-2-en-1-yl]methanol;3-methoxy-3-methylazetidine
CID 159185931
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
CID 174212985
[(1S,4R)-4-(2-amino-6-methylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
CID 67797601

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate?
The IUPAC name of 2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate (CID 101026740) is 2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate?
The canonical SMILES for 2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate is CC(=O)OCC[C@@H]1C=C[C@H](n2cnc3c(Cl)nc(N)nc32)C1.
What is the InChIKey of 2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate?
The InChIKey is DSPYVOIHLXNRAX-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H16ClN5O2/c1-8(21)22-5-4-9-2-3-10(6-9)20-7-17-11-12(15)18-14(16)19-13(11)20/h2-3,7,9-10H,4-6H2,1H3,(H2,16,18,19)/t9-,10-/m0/s1.
What are the key properties of 2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate?
2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate has a molecular weight of 321.77 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate is sourced from PubChem (CID 101026740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).