[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate

C24H30FN5O6 — CID 166754577

IUPAC[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(CCn1cnc2c(NC(=O)C3CCC(=O)O3)nc(F)nc21)COC(=O)C12CCC(CC1)CC2
InChIInChI=1S/C24H30FN5O6/c1-34-15(12-35-22(33)24-8-4-14(5-9-24)6-10-24)7-11-30-13-26-18-19(28-23(25)29-20(18)30)27-21(32)16-2-3-17(31)36-16/h13-16H,2-12H2,1H3,(H,27,28,29,32)
InChIKeyZECISSJAIAIZKT-UHFFFAOYSA-N
MW503.53 g/mol
LogP2.53
Rot. Bonds9

About [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate

[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 166754577) has the molecular formula C24H30FN5O6 and a molecular weight of 503.53 g/mol. Its IUPAC name is [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate
PubChem CID166754577
Molecular FormulaC24H30FN5O6
Molecular Weight503.53 g/mol
Exact Mass503.22
IUPAC Name[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(CCn1cnc2c(NC(=O)C3CCC(=O)O3)nc(F)nc21)COC(=O)C12CCC(CC1)CC2
InChIInChI=1S/C24H30FN5O6/c1-34-15(12-35-22(33)24-8-4-14(5-9-24)6-10-24)7-11-30-13-26-18-19(28-23(25)29-20(18)30)27-21(32)16-2-3-17(31)36-16/h13-16H,2-12H2,1H3,(H,27,28,29,32)
InChIKeyZECISSJAIAIZKT-UHFFFAOYSA-N
XLogP2.53
TPSA134.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate (CID 166754577) is [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate is COC(CCn1cnc2c(NC(=O)C3CCC(=O)O3)nc(F)nc21)COC(=O)C12CCC(CC1)CC2.
What is the InChIKey of [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is ZECISSJAIAIZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O6/c1-34-15(12-35-22(33)24-8-4-14(5-9-24)6-10-24)7-11-30-13-26-18-19(28-23(25)29-20(18)30)27-21(32)16-2-3-17(31)36-16/h13-16H,2-12H2,1H3,(H,27,28,29,32).
What are the key properties of [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate?
[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 503.53 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 166754577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).