[1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid

C13H16ClFN5O8P — CID 134338141

About [1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid

[1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid (PubChem CID 134338141) has the molecular formula C13H16ClFN5O8P and a molecular weight of 455.72 g/mol. Its IUPAC name is [1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid
• PubChem CID: 134338141
• Molecular Formula: C13H16ClFN5O8P
• Molecular Weight: 455.72 g/mol
• Exact Mass: 455.04
• IUPAC Name: [1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid
• SMILES: COC(=O)C(OC[C@H]1OC(n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C13H16ClFN5O8P/c1-26-11(22)12(29(23,24)25)27-2-4-7(21)5(15)10(28-4)20-3-17-6-8(16)18-13(14)19-9(6)20/h3-5,7,10,12,21H,2H2,1H3,(H2,16,18,19)(H2,23,24,25)/t4-,5+,7-,10?,12?/m1/s1
• InChIKey: DTLDFKTUYWGWTL-FGSRXVFQSA-N
• XLogP: -0.65
• TPSA: 192.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.72
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid?

The IUPAC name of [1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid (CID 134338141) is [1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid?

The canonical SMILES for [1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid is COC(=O)C(OC[C@H]1OC(n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid?

The InChIKey is DTLDFKTUYWGWTL-FGSRXVFQSA-N. The full InChI is InChI=1S/C13H16ClFN5O8P/c1-26-11(22)12(29(23,24)25)27-2-4-7(21)5(15)10(28-4)20-3-17-6-8(16)18-13(14)19-9(6)20/h3-5,7,10,12,21H,2H2,1H3,(H2,16,18,19)(H2,23,24,25)/t4-,5+,7-,10?,12?/m1/s1.

What are the key properties of [1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid?

[1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid has a molecular weight of 455.72 g/mol, XLogP of -0.65, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 134338141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).