2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate

C31H34FN5O5Si — CID 163406088

About 2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate

2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate (PubChem CID 163406088) has the molecular formula C31H34FN5O5Si and a molecular weight of 603.73 g/mol. Its IUPAC name is 2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate.

Molecular Properties

• Compound Name: 2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate
• PubChem CID: 163406088
• Molecular Formula: C31H34FN5O5Si
• Molecular Weight: 603.73 g/mol
• Exact Mass: 603.23
• IUPAC Name: 2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate
• SMILES: C#C[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1CCOC(=O)O
• InChI: InChI=1S/C31H34FN5O5Si/c1-5-31(19-41-43(30(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23)21(16-17-40-29(38)39)18-24(42-31)37-20-34-25-26(33)35-28(32)36-27(25)37/h1,6-15,20-21,24H,16-19H2,2-4H3,(H,38,39)(H2,33,35,36)/t21-,24+,31+/m0/s1
• InChIKey: TXCFABXQVVBOCN-CGWIWPGFSA-N
• XLogP: 4.12
• TPSA: 134.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate?

The IUPAC name of 2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate (CID 163406088) is 2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate.

What is the SMILES notation for 2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate?

The canonical SMILES for 2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate is C#C[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1CCOC(=O)O.

What is the InChIKey of 2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate?

The InChIKey is TXCFABXQVVBOCN-CGWIWPGFSA-N. The full InChI is InChI=1S/C31H34FN5O5Si/c1-5-31(19-41-43(30(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23)21(16-17-40-29(38)39)18-24(42-31)37-20-34-25-26(33)35-28(32)36-27(25)37/h1,6-15,20-21,24H,16-19H2,2-4H3,(H,38,39)(H2,33,35,36)/t21-,24+,31+/m0/s1.

What are the key properties of 2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate?

2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate has a molecular weight of 603.73 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]ethyl hydrogen carbonate is sourced from PubChem (CID 163406088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).