2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C35H41FN6O6Si — CID 175777790

About 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 175777790) has the molecular formula C35H41FN6O6Si and a molecular weight of 688.83 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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 175777790
• Molecular Formula: C35H41FN6O6Si
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.28
• IUPAC Name: 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: C#C[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1N(CC(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H41FN6O6Si/c1-8-35(21-46-49(34(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24)25(41(20-27(43)44)32(45)48-33(2,3)4)19-26(47-35)42-22-38-28-29(37)39-31(36)40-30(28)42/h1,9-18,22,25-26H,19-21H2,2-7H3,(H,43,44)(H2,37,39,40)/t25-,26+,35-/m0/s1
• InChIKey: SMJSZLTZQQNYHF-XUKQSAIQSA-N
• XLogP: 4.11
• TPSA: 154.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 175777790) is 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is C#C[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1N(CC(=O)O)C(=O)OC(C)(C)C.

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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is SMJSZLTZQQNYHF-XUKQSAIQSA-N. The full InChI is InChI=1S/C35H41FN6O6Si/c1-8-35(21-46-49(34(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24)25(41(20-27(43)44)32(45)48-33(2,3)4)19-26(47-35)42-22-38-28-29(37)39-31(36)40-30(28)42/h1,9-18,22,25-26H,19-21H2,2-7H3,(H,43,44)(H2,37,39,40)/t25-,26+,35-/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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 688.83 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 175777790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).