2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid

C12H13N5O3 — CID 20779328

IUPAC2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid
SMILESNc1ncnc2c1ncn2C1C=CC(OCC(=O)O)C1
InChIInChI=1S/C12H13N5O3/c13-11-10-12(15-5-14-11)17(6-16-10)7-1-2-8(3-7)20-4-9(18)19/h1-2,5-8H,3-4H2,(H,18,19)(H2,13,14,15)
InChIKeyCMJHWUKNQLPVPV-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.38
Rot. Bonds4

About 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid

2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid (PubChem CID 20779328) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid
PubChem CID20779328
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid
SMILESNc1ncnc2c1ncn2C1C=CC(OCC(=O)O)C1
InChIInChI=1S/C12H13N5O3/c13-11-10-12(15-5-14-11)17(6-16-10)7-1-2-8(3-7)20-4-9(18)19/h1-2,5-8H,3-4H2,(H,18,19)(H2,13,14,15)
InChIKeyCMJHWUKNQLPVPV-UHFFFAOYSA-N
XLogP0.38
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate
CID 20779356
diazanium;9-[(1R,4S)-4-(phosphonatomethoxy)cyclopent-2-en-1-yl]purin-6-amine
CID 171628949
[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate
CID 101037812
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
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
[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21059656
4-(6-aminopurin-9-yl)cyclopent-2-ene-1-carbonitrile
CID 22985708
9-(4-methyliodanuidylcyclopent-2-en-1-yl)purin-6-amine
CID 149235601
disodium;2-[(1R,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid;2-[(1R,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-N-hydroxyacetamide;2-[(1S,3S)-3-(6-aminopurin-9-yl)cyclopentyl]oxyacetic acid;2-[(1S,3S)-3-(6-aminopurin-9-yl)cyclopentyl]oxy-N-hydroxyacetamide;(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol;ethyl 2-[(1R,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate;ethyl 2-[(1S,3S)-3-(6-aminopurin-9-yl)cyclopentyl]oxyacetate;ethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyacetate;[(1R,4S)-4-hydroxycyclopent-2-en-1-yl] acetate;hydroxylamine;dihydroxide
CID 160918220
9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]purin-6-amine
CID 10827148
4-(6-aminopurin-9-yl)cyclohex-2-en-1-ol
CID 19047346
[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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid (CID 20779328) is 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid is Nc1ncnc2c1ncn2C1C=CC(OCC(=O)O)C1.
What is the InChIKey of 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid?
The InChIKey is CMJHWUKNQLPVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c13-11-10-12(15-5-14-11)17(6-16-10)7-1-2-8(3-7)20-4-9(18)19/h1-2,5-8H,3-4H2,(H,18,19)(H2,13,14,15).
What are the key properties of 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid?
2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid has a molecular weight of 275.27 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid is sourced from PubChem (CID 20779328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).