[[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H18ClFN5O13P3 — CID 137177707

About [[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 137177707) has the molecular formula C12H18ClFN5O13P3 and a molecular weight of 587.67 g/mol. Its IUPAC name is [[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 137177707
• Molecular Formula: C12H18ClFN5O13P3
• Molecular Weight: 587.67 g/mol
• Exact Mass: 586.98
• IUPAC Name: [[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@](Cl)(CF)C1O
• InChI: InChI=1S/C12H18ClFN5O13P3/c1-4(30-34(25,26)32-35(27,28)31-33(22,23)24)6-7(20)12(13,2-14)10(29-6)19-3-16-5-8(19)17-11(15)18-9(5)21/h3-4,6-7,10,20H,2H2,1H3,(H,25,26)(H,27,28)(H2,22,23,24)(H3,15,17,18,21)/t4-,6+,7?,10+,12+/m0/s1
• InChIKey: HCPKMYQGZAFWAW-IVLWVFFQSA-N
• XLogP: -0.36
• TPSA: 278.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 137177707) is [[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@](Cl)(CF)C1O.

What is the InChIKey of [[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is HCPKMYQGZAFWAW-IVLWVFFQSA-N. The full InChI is InChI=1S/C12H18ClFN5O13P3/c1-4(30-34(25,26)32-35(27,28)31-33(22,23)24)6-7(20)12(13,2-14)10(29-6)19-3-16-5-8(19)17-11(15)18-9(5)21/h3-4,6-7,10,20H,2H2,1H3,(H,25,26)(H,27,28)(H2,22,23,24)(H3,15,17,18,21)/t4-,6+,7?,10+,12+/m0/s1.

What are the key properties of [[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 587.67 g/mol, XLogP of -0.36, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 137177707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).