[(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate

C12H13N5O2 — CID 135471365

IUPAC[(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate
SMILES[H]/N=c1\ncn([C@@H]2C=C[C@H](OC(C)=O)C2)c2nc[nH]c12
InChIInChI=1S/C12H13N5O2/c1-7(18)19-9-3-2-8(4-9)17-6-16-11(13)10-12(17)15-5-14-10/h2-3,5-6,8-9,13H,4H2,1H3,(H,14,15)/b13-11-/t8-,9+/m1/s1
InChIKeyWAEMHHVPHHZZKH-RJFNAFCJSA-N
MW259.27 g/mol
LogP0.67
Rot. Bonds2

About [(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate

[(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate (PubChem CID 135471365) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is [(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate
PubChem CID135471365
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name[(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate
SMILES[H]/N=c1\ncn([C@@H]2C=C[C@H](OC(C)=O)C2)c2nc[nH]c12
InChIInChI=1S/C12H13N5O2/c1-7(18)19-9-3-2-8(4-9)17-6-16-11(13)10-12(17)15-5-14-10/h2-3,5-6,8-9,13H,4H2,1H3,(H,14,15)/b13-11-/t8-,9+/m1/s1
InChIKeyWAEMHHVPHHZZKH-RJFNAFCJSA-N
XLogP0.67
TPSA96.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.67
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 [(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate (CID 135471365) is [(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate is [H]/N=c1\ncn([C@@H]2C=C[C@H](OC(C)=O)C2)c2nc[nH]c12.
What is the InChIKey of [(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate?
The InChIKey is WAEMHHVPHHZZKH-RJFNAFCJSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-7(18)19-9-3-2-8(4-9)17-6-16-11(13)10-12(17)15-5-14-10/h2-3,5-6,8-9,13H,4H2,1H3,(H,14,15)/b13-11-/t8-,9+/m1/s1.
What are the key properties of [(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate?
[(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate has a molecular weight of 259.27 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-(6-imino-7H-purin-3-yl)cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 135471365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).