2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate

C20H25FN6O4 — CID 23158767

IUPAC2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCc3cncc(CC(=O)OCCF)c3)c2n1
InChIInChI=1S/C20H25FN6O4/c1-2-3-7-31-19-25-17(22)16-18(26-19)27(20(29)24-16)6-4-13-9-14(12-23-11-13)10-15(28)30-8-5-21/h9,11-12H,2-8,10H2,1H3,(H,24,29)(H2,22,25,26)
InChIKeyVUCUKRFAFMHEFV-UHFFFAOYSA-N
MW432.46 g/mol
LogP1.57
Rot. Bonds11

About 2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate

2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate (PubChem CID 23158767) has the molecular formula C20H25FN6O4 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Name2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate
PubChem CID23158767
Molecular FormulaC20H25FN6O4
Molecular Weight432.46 g/mol
Exact Mass432.19
IUPAC Name2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCc3cncc(CC(=O)OCCF)c3)c2n1
InChIInChI=1S/C20H25FN6O4/c1-2-3-7-31-19-25-17(22)16-18(26-19)27(20(29)24-16)6-4-13-9-14(12-23-11-13)10-15(28)30-8-5-21/h9,11-12H,2-8,10H2,1H3,(H,24,29)(H2,22,25,26)
InChIKeyVUCUKRFAFMHEFV-UHFFFAOYSA-N
XLogP1.57
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate?
The IUPAC name of 2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate (CID 23158767) is 2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate.
What is the SMILES notation for 2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate?
The canonical SMILES for 2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCc3cncc(CC(=O)OCCF)c3)c2n1.
What is the InChIKey of 2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate?
The InChIKey is VUCUKRFAFMHEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O4/c1-2-3-7-31-19-25-17(22)16-18(26-19)27(20(29)24-16)6-4-13-9-14(12-23-11-13)10-15(28)30-8-5-21/h9,11-12H,2-8,10H2,1H3,(H,24,29)(H2,22,25,26).
What are the key properties of 2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate?
2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate has a molecular weight of 432.46 g/mol, XLogP of 1.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate is sourced from PubChem (CID 23158767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).