methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate

C13H15N5O3 — CID 20779356

IUPACmethyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate
SMILESCOC(=O)COC1C=CC(n2cnc3c(N)ncnc32)C1
InChIInChI=1S/C13H15N5O3/c1-20-10(19)5-21-9-3-2-8(4-9)18-7-17-11-12(14)15-6-16-13(11)18/h2-3,6-9H,4-5H2,1H3,(H2,14,15,16)
InChIKeyWQFQYOGCNJCLBE-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.47
Rot. Bonds4

About methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate

methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate (PubChem CID 20779356) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate
PubChem CID20779356
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Namemethyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate
SMILESCOC(=O)COC1C=CC(n2cnc3c(N)ncnc32)C1
InChIInChI=1S/C13H15N5O3/c1-20-10(19)5-21-9-3-2-8(4-9)18-7-17-11-12(14)15-6-16-13(11)18/h2-3,6-9H,4-5H2,1H3,(H2,14,15,16)
InChIKeyWQFQYOGCNJCLBE-UHFFFAOYSA-N
XLogP0.47
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid
CID 20779328
diazanium;9-[(1R,4S)-4-(phosphonatomethoxy)cyclopent-2-en-1-yl]purin-6-amine
CID 171628949
disodium;2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid;2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-N-hydroxyacetamide;2-[(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]oxyacetic acid;2-[(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]oxy-N-hydroxyacetamide;ethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyacetate;hydroxylamine;methyl 2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate;methyl 2-[(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]oxyacetate;methyl 2-[(1R,4R)-4-hydroxycyclopent-2-en-1-yl]oxyacetate;dihydroxide
CID 160710538
methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023
methyl 2-[(1R,3R)-3-(6-aminopurin-9-yl)cyclopentyl]acetate
CID 15659288
[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate
CID 101037812
9-(4-methyliodanuidylcyclopent-2-en-1-yl)purin-6-amine
CID 149235601
2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate
CID 118431428
9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]purin-6-amine
CID 10827148
methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 102068004
[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid
CID 135986098
[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21059656

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate?
The IUPAC name of methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate (CID 20779356) is methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate.
What is the SMILES notation for methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate?
The canonical SMILES for methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate is COC(=O)COC1C=CC(n2cnc3c(N)ncnc32)C1.
What is the InChIKey of methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate?
The InChIKey is WQFQYOGCNJCLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-20-10(19)5-21-9-3-2-8(4-9)18-7-17-11-12(14)15-6-16-13(11)18/h2-3,6-9H,4-5H2,1H3,(H2,14,15,16).
What are the key properties of methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate?
methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate has a molecular weight of 289.30 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate is sourced from PubChem (CID 20779356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).