N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C34H42FN6O5PSi — CID 162160900

About N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 162160900) has the molecular formula C34H42FN6O5PSi and a molecular weight of 692.81 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 162160900
• Molecular Formula: C34H42FN6O5PSi
• Molecular Weight: 692.81 g/mol
• Exact Mass: 692.27
• IUPAC Name: N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](F)C1O[P@]1O[C@H](C[Si](C)(c2ccccc2)c2ccccc2)[C@@H]2CCCN21
• InChI: InChI=1S/C34H42FN6O5PSi/c1-5-25-29(27(35)33(44-25)40-20-36-28-30(40)37-34(39-32(28)43)38-31(42)21(2)3)46-47-41-18-12-17-24(41)26(45-47)19-48(4,22-13-8-6-9-14-22)23-15-10-7-11-16-23/h6-11,13-16,20-21,24-27,29,33H,5,12,17-19H2,1-4H3,(H2,37,38,39,42,43)/t24-,25+,26+,27-,29?,33+,47-/m0/s1
• InChIKey: ZMLSTMVDZVSDRF-XQHRYQFZSA-N
• XLogP: 4.73
• TPSA: 123.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 162160900) is N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](F)C1O[P@]1O[C@H](C[Si](C)(c2ccccc2)c2ccccc2)[C@@H]2CCCN21.

What is the InChIKey of N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is ZMLSTMVDZVSDRF-XQHRYQFZSA-N. The full InChI is InChI=1S/C34H42FN6O5PSi/c1-5-25-29(27(35)33(44-25)40-20-36-28-30(40)37-34(39-32(28)43)38-31(42)21(2)3)46-47-41-18-12-17-24(41)26(45-47)19-48(4,22-13-8-6-9-14-22)23-15-10-7-11-16-23/h6-11,13-16,20-21,24-27,29,33H,5,12,17-19H2,1-4H3,(H2,37,38,39,42,43)/t24-,25+,26+,27-,29?,33+,47-/m0/s1.

What are the key properties of N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 692.81 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 162160900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).