2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid

C12H13N5O2 — CID 10912229

IUPAC2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid
SMILESNc1ncnc2c1ncn2[C@@H]1C=C[C@@H](CC(=O)O)C1
InChIInChI=1S/C12H13N5O2/c13-11-10-12(15-5-14-11)17(6-16-10)8-2-1-7(3-8)4-9(18)19/h1-2,5-8H,3-4H2,(H,18,19)(H2,13,14,15)/t7-,8-/m1/s1
InChIKeyWTRDNXZHKGNFAR-HTQZYQBOSA-N
MW259.27 g/mol
LogP1.00
Rot. Bonds3

About 2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid

2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid (PubChem CID 10912229) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid
PubChem CID10912229
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid
SMILESNc1ncnc2c1ncn2[C@@H]1C=C[C@@H](CC(=O)O)C1
InChIInChI=1S/C12H13N5O2/c13-11-10-12(15-5-14-11)17(6-16-10)8-2-1-7(3-8)4-9(18)19/h1-2,5-8H,3-4H2,(H,18,19)(H2,13,14,15)/t7-,8-/m1/s1
InChIKeyWTRDNXZHKGNFAR-HTQZYQBOSA-N
XLogP1.00
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid (CID 10912229) is 2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid is Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](CC(=O)O)C1.
What is the InChIKey of 2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid?
The InChIKey is WTRDNXZHKGNFAR-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H13N5O2/c13-11-10-12(15-5-14-11)17(6-16-10)8-2-1-7(3-8)4-9(18)19/h1-2,5-8H,3-4H2,(H,18,19)(H2,13,14,15)/t7-,8-/m1/s1.
What are the key properties of 2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid?
2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid has a molecular weight of 259.27 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 10912229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).