tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate

C19H23FN6O6 — CID 156644130

About tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate

tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate (PubChem CID 156644130) has the molecular formula C19H23FN6O6 and a molecular weight of 450.43 g/mol. Its IUPAC name is tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate
• PubChem CID: 156644130
• Molecular Formula: C19H23FN6O6
• Molecular Weight: 450.43 g/mol
• Exact Mass: 450.17
• IUPAC Name: tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate
• SMILES: C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)NCC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23FN6O6/c1-5-19(8-27)10(30-17(29)22-7-12(28)32-18(2,3)4)6-11(31-19)26-9-23-13-14(21)24-16(20)25-15(13)26/h1,9-11,27H,6-8H2,2-4H3,(H,22,29)(H2,21,24,25)/t10-,11+,19+/m0/s1
• InChIKey: OWZYDXQJRSTHOO-ZDCWMAILSA-N
• XLogP: 0.27
• TPSA: 163.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.43
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate?

The IUPAC name of tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate (CID 156644130) is tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate.

What is the SMILES notation for tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate?

The canonical SMILES for tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate is C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)NCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate?

The InChIKey is OWZYDXQJRSTHOO-ZDCWMAILSA-N. The full InChI is InChI=1S/C19H23FN6O6/c1-5-19(8-27)10(30-17(29)22-7-12(28)32-18(2,3)4)6-11(31-19)26-9-23-13-14(21)24-16(20)25-15(13)26/h1,9-11,27H,6-8H2,2-4H3,(H,22,29)(H2,21,24,25)/t10-,11+,19+/m0/s1.

What are the key properties of tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate?

tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate has a molecular weight of 450.43 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate is sourced from PubChem (CID 156644130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).