[(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate

C14H15ClN4O2 — CID 59017603

IUPAC[(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C[C@H](n2cnc3c(Cl)nc(C)nc32)C1
InChIInChI=1S/C14H15ClN4O2/c1-8-17-13(15)12-14(18-8)19(7-16-12)11-4-3-10(5-11)6-21-9(2)20/h3-4,7,10-11H,5-6H2,1-2H3/t10-,11+/m1/s1
InChIKeyAPYBWXNJLZWNME-MNOVXSKESA-N
MW306.75 g/mol
LogP2.47
Rot. Bonds3

About [(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate

[(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate (PubChem CID 59017603) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is [(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate
PubChem CID59017603
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name[(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C[C@H](n2cnc3c(Cl)nc(C)nc32)C1
InChIInChI=1S/C14H15ClN4O2/c1-8-17-13(15)12-14(18-8)19(7-16-12)11-4-3-10(5-11)6-21-9(2)20/h3-4,7,10-11H,5-6H2,1-2H3/t10-,11+/m1/s1
InChIKeyAPYBWXNJLZWNME-MNOVXSKESA-N
XLogP2.47
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate
CID 10914291
2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate
CID 101026740
[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphite
CID 156694801
2-[[[(1S,4R)-4-(2,6-dichloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 174189345
2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
CID 174212985
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
6-chloro-9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]purine
CID 10757082
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(2-fluorophenoxy)phosphoryl]amino]propanoate
CID 156758233
[[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine
CID 11578325
2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid
CID 57055659

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate?
The IUPAC name of [(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate (CID 59017603) is [(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate is CC(=O)OC[C@@H]1C=C[C@H](n2cnc3c(Cl)nc(C)nc32)C1.
What is the InChIKey of [(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate?
The InChIKey is APYBWXNJLZWNME-MNOVXSKESA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-8-17-13(15)12-14(18-8)19(7-16-12)11-4-3-10(5-11)6-21-9(2)20/h3-4,7,10-11H,5-6H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of [(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate?
[(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate has a molecular weight of 306.75 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate is sourced from PubChem (CID 59017603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).