N-[9-[(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C27H34FN6O5P — CID 161498787

About N-[9-[(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[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-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[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 161498787) has the molecular formula C27H34FN6O5P and a molecular weight of 572.58 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[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-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[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: 161498787
• Molecular Formula: C27H34FN6O5P
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.23
• IUPAC Name: N-[9-[(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[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@@](C)(c2ccccc2)[C@H]2CCCN21
• InChI: InChI=1S/C27H34FN6O5P/c1-5-17-21(38-40-34-13-9-12-18(34)27(4,39-40)16-10-7-6-8-11-16)19(28)25(37-17)33-14-29-20-22(33)30-26(32-24(20)36)31-23(35)15(2)3/h6-8,10-11,14-15,17-19,21,25H,5,9,12-13H2,1-4H3,(H2,30,31,32,35,36)/t17-,18-,19+,21?,25-,27+,40+/m1/s1
• InChIKey: WGOHYWNHMQSVEC-MAPVXESTSA-N
• XLogP: 4.38
• TPSA: 123.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[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-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[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 161498787) is N-[9-[(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[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-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[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-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[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@@](C)(c2ccccc2)[C@H]2CCCN21.

What is the InChIKey of N-[9-[(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[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 WGOHYWNHMQSVEC-MAPVXESTSA-N. The full InChI is InChI=1S/C27H34FN6O5P/c1-5-17-21(38-40-34-13-9-12-18(34)27(4,39-40)16-10-7-6-8-11-16)19(28)25(37-17)33-14-29-20-22(33)30-26(32-24(20)36)31-23(35)15(2)3/h6-8,10-11,14-15,17-19,21,25H,5,9,12-13H2,1-4H3,(H2,30,31,32,35,36)/t17-,18-,19+,21?,25-,27+,40+/m1/s1.

What are the key properties of N-[9-[(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[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-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[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 572.58 g/mol, XLogP of 4.38, 7 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-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[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 161498787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).