[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium

C17H24FN7O6P+ — CID 138492522

About [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium

[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium (PubChem CID 138492522) has the molecular formula C17H24FN7O6P+ and a molecular weight of 472.39 g/mol. Its IUPAC name is [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium.

Molecular Properties

• Compound Name: [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium
• PubChem CID: 138492522
• Molecular Formula: C17H24FN7O6P+
• Molecular Weight: 472.39 g/mol
• Exact Mass: 472.15
• IUPAC Name: [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium
• SMILES: CCOC(=O)[C@@H](C)N[P+](=O)OC1[C@H]2O[C@@H](n3cnc4c(NC)nc(N)nc43)[C@](C)(F)[C@@]12O
• InChI: InChI=1S/C17H24FN7O6P/c1-5-29-13(26)7(2)24-32(28)31-10-9-17(10,27)16(3,18)14(30-9)25-6-21-8-11(20-4)22-15(19)23-12(8)25/h6-7,9-10,14,27H,5H2,1-4H3,(H,24,28)(H3,19,20,22,23)/q+1/t7-,9-,10?,14-,16+,17+/m1/s1
• InChIKey: LJVVXBSDOCSSQX-UIIZHQIZSA-N
• XLogP: 0.40
• TPSA: 175.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.39
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium?

The IUPAC name of [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium (CID 138492522) is [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium.

What is the SMILES notation for [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium?

The canonical SMILES for [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium is CCOC(=O)[C@@H](C)N[P+](=O)OC1[C@H]2O[C@@H](n3cnc4c(NC)nc(N)nc43)[C@](C)(F)[C@@]12O.

What is the InChIKey of [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium?

The InChIKey is LJVVXBSDOCSSQX-UIIZHQIZSA-N. The full InChI is InChI=1S/C17H24FN7O6P/c1-5-29-13(26)7(2)24-32(28)31-10-9-17(10,27)16(3,18)14(30-9)25-6-21-8-11(20-4)22-15(19)23-12(8)25/h6-7,9-10,14,27H,5H2,1-4H3,(H,24,28)(H3,19,20,22,23)/q+1/t7-,9-,10?,14-,16+,17+/m1/s1.

What are the key properties of [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium?

[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium has a molecular weight of 472.39 g/mol, XLogP of 0.40, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium is sourced from PubChem (CID 138492522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).