2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate

C10H11FN4O3S — CID 3011682

IUPAC2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cnc2c(=S)nc(F)[nH]c21
InChIInChI=1S/C10H11FN4O3S/c1-6(16)18-3-2-17-5-15-4-12-7-8(15)13-10(11)14-9(7)19/h4H,2-3,5H2,1H3,(H,13,14,19)
InChIKeyUJCUMGXTTXPOFC-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.17
Rot. Bonds5

About 2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate

2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate (PubChem CID 3011682) has the molecular formula C10H11FN4O3S and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate
PubChem CID3011682
Molecular FormulaC10H11FN4O3S
Molecular Weight286.29 g/mol
Exact Mass286.05
IUPAC Name2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cnc2c(=S)nc(F)[nH]c21
InChIInChI=1S/C10H11FN4O3S/c1-6(16)18-3-2-17-5-15-4-12-7-8(15)13-10(11)14-9(7)19/h4H,2-3,5H2,1H3,(H,13,14,19)
InChIKeyUJCUMGXTTXPOFC-UHFFFAOYSA-N
XLogP1.17
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate (CID 3011682) is 2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate is CC(=O)OCCOCn1cnc2c(=S)nc(F)[nH]c21.
What is the InChIKey of 2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate?
The InChIKey is UJCUMGXTTXPOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4O3S/c1-6(16)18-3-2-17-5-15-4-12-7-8(15)13-10(11)14-9(7)19/h4H,2-3,5H2,1H3,(H,13,14,19).
What are the key properties of 2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate?
2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate has a molecular weight of 286.29 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-6-sulfanylidene-3H-purin-9-yl)methoxy]ethyl acetate is sourced from PubChem (CID 3011682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).