dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate

C30H40FN5O8 — CID 156861175

About dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate

dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate (PubChem CID 156861175) has the molecular formula C30H40FN5O8 and a molecular weight of 617.68 g/mol. Its IUPAC name is dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate.

Molecular Properties

• Compound Name: dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate
• PubChem CID: 156861175
• Molecular Formula: C30H40FN5O8
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.29
• IUPAC Name: dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate
• SMILES: C#C[C@]1(COC(=O)OCCCCCCCCCCCC)OCC(n2cnc3c(NC(=O)[C@H]4CCC(=O)O4)nc(F)nc32)[C@@H]1O
• InChI: InChI=1S/C30H40FN5O8/c1-3-5-6-7-8-9-10-11-12-13-16-41-29(40)42-18-30(4-2)24(38)20(17-43-30)36-19-32-23-25(34-28(31)35-26(23)36)33-27(39)21-14-15-22(37)44-21/h2,19-21,24,38H,3,5-18H2,1H3,(H,33,34,35,39)/t20?,21-,24+,30-/m1/s1
• InChIKey: XVPYPQHAEMGWHR-RHJTWQLASA-N
• XLogP: 3.99
• TPSA: 163.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate?

The IUPAC name of dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate (CID 156861175) is dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate.

What is the SMILES notation for dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate?

The canonical SMILES for dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate is C#C[C@]1(COC(=O)OCCCCCCCCCCCC)OCC(n2cnc3c(NC(=O)[C@H]4CCC(=O)O4)nc(F)nc32)[C@@H]1O.

What is the InChIKey of dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate?

The InChIKey is XVPYPQHAEMGWHR-RHJTWQLASA-N. The full InChI is InChI=1S/C30H40FN5O8/c1-3-5-6-7-8-9-10-11-12-13-16-41-29(40)42-18-30(4-2)24(38)20(17-43-30)36-19-32-23-25(34-28(31)35-26(23)36)33-27(39)21-14-15-22(37)44-21/h2,19-21,24,38H,3,5-18H2,1H3,(H,33,34,35,39)/t20?,21-,24+,30-/m1/s1.

What are the key properties of dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate?

dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate has a molecular weight of 617.68 g/mol, XLogP of 3.99, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl [(2R,3S)-2-ethynyl-4-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl carbonate is sourced from PubChem (CID 156861175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).