[(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid

C19H24ClFN5O10P — CID 154989218

About [(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid

[(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid (PubChem CID 154989218) has the molecular formula C19H24ClFN5O10P and a molecular weight of 567.85 g/mol. Its IUPAC name is [(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• PubChem CID: 154989218
• Molecular Formula: C19H24ClFN5O10P
• Molecular Weight: 567.85 g/mol
• Exact Mass: 567.09
• IUPAC Name: [(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• SMILES: CCOC(=O)[C@@H](OC1[C@H]2O[C@@H](n3cnc4c(NC(=O)OC(C)(C)C)nc(Cl)nc43)[C@@H](F)[C@@]12O)P(=O)(O)O
• InChI: InChI=1S/C19H24ClFN5O10P/c1-5-33-14(27)15(37(30,31)32)35-10-9-19(10,29)8(21)13(34-9)26-6-22-7-11(23-16(20)25-12(7)26)24-17(28)36-18(2,3)4/h6,8-10,13,15,29H,5H2,1-4H3,(H2,30,31,32)(H,23,24,25,28)/t8-,9-,10?,13-,15+,19+/m1/s1
• InChIKey: IJJFODHWBHKHLN-WATJLXTOSA-N
• XLogP: 1.26
• TPSA: 204.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.85
LogP ≤ 5	1.26
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 [(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The IUPAC name of [(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid (CID 154989218) is [(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The canonical SMILES for [(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid is CCOC(=O)[C@@H](OC1[C@H]2O[C@@H](n3cnc4c(NC(=O)OC(C)(C)C)nc(Cl)nc43)[C@@H](F)[C@@]12O)P(=O)(O)O.

What is the InChIKey of [(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The InChIKey is IJJFODHWBHKHLN-WATJLXTOSA-N. The full InChI is InChI=1S/C19H24ClFN5O10P/c1-5-33-14(27)15(37(30,31)32)35-10-9-19(10,29)8(21)13(34-9)26-6-22-7-11(23-16(20)25-12(7)26)24-17(28)36-18(2,3)4/h6,8-10,13,15,29H,5H2,1-4H3,(H2,30,31,32)(H,23,24,25,28)/t8-,9-,10?,13-,15+,19+/m1/s1.

What are the key properties of [(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

[(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid has a molecular weight of 567.85 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[[(1R,3R,4S,5S)-3-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-ethoxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 154989218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).