[2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate

C35H42FN5O8 — CID 170069649

IUPAC[2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate
SMILESC#CC(COC(=O)C12CCC(CC1)CC2)(OC)[C@H](Cn1cnc2c(NC(=O)[C@H]3CCC(=O)O3)nc(F)nc21)OC(=O)C12CCC(CC1)CC2
InChIInChI=1S/C35H42FN5O8/c1-3-35(46-2,19-47-30(44)33-12-6-21(7-13-33)8-14-33)24(49-31(45)34-15-9-22(10-16-34)11-17-34)18-41-20-37-26-27(39-32(36)40-28(26)41)38-29(43)23-4-5-25(42)48-23/h1,20-24H,4-19H2,2H3,(H,38,39,40,43)/t21?,22?,23-,24+,33?,34?,35?/m1/s1
InChIKeyHUYNDVYKSUBGMY-TYNUWGELSA-N
MW679.75 g/mol
LogP4.02
Rot. Bonds11

About [2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate

[2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 170069649) has the molecular formula C35H42FN5O8 and a molecular weight of 679.75 g/mol. Its IUPAC name is [2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Name[2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate
PubChem CID170069649
Molecular FormulaC35H42FN5O8
Molecular Weight679.75 g/mol
Exact Mass679.30
IUPAC Name[2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate
SMILESC#CC(COC(=O)C12CCC(CC1)CC2)(OC)[C@H](Cn1cnc2c(NC(=O)[C@H]3CCC(=O)O3)nc(F)nc21)OC(=O)C12CCC(CC1)CC2
InChIInChI=1S/C35H42FN5O8/c1-3-35(46-2,19-47-30(44)33-12-6-21(7-13-33)8-14-33)24(49-31(45)34-15-9-22(10-16-34)11-17-34)18-41-20-37-26-27(39-32(36)40-28(26)41)38-29(43)23-4-5-25(42)48-23/h1,20-24H,4-19H2,2H3,(H,38,39,40,43)/t21?,22?,23-,24+,33?,34?,35?/m1/s1
InChIKeyHUYNDVYKSUBGMY-TYNUWGELSA-N
XLogP4.02
TPSA160.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.75
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of [2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate (CID 170069649) is [2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for [2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for [2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate is C#CC(COC(=O)C12CCC(CC1)CC2)(OC)[C@H](Cn1cnc2c(NC(=O)[C@H]3CCC(=O)O3)nc(F)nc21)OC(=O)C12CCC(CC1)CC2.
What is the InChIKey of [2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is HUYNDVYKSUBGMY-TYNUWGELSA-N. The full InChI is InChI=1S/C35H42FN5O8/c1-3-35(46-2,19-47-30(44)33-12-6-21(7-13-33)8-14-33)24(49-31(45)34-15-9-22(10-16-34)11-17-34)18-41-20-37-26-27(39-32(36)40-28(26)41)38-29(43)23-4-5-25(42)48-23/h1,20-24H,4-19H2,2H3,(H,38,39,40,43)/t21?,22?,23-,24+,33?,34?,35?/m1/s1.
What are the key properties of [2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate?
[2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 679.75 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 170069649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).