[[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C20H25ClN6O7P2 — CID 146496732

About [[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 146496732) has the molecular formula C20H25ClN6O7P2 and a molecular weight of 558.86 g/mol. Its IUPAC name is [[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 146496732
• Molecular Formula: C20H25ClN6O7P2
• Molecular Weight: 558.86 g/mol
• Exact Mass: 558.09
• IUPAC Name: [[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@@H]1CC[C@H](n2nnc3c(N4CCC[C@H]4c4ccccc4)nc(Cl)nc32)O1
• InChI: InChI=1S/C20H25ClN6O7P2/c21-20-22-18(26-10-4-7-15(26)13-5-2-1-3-6-13)17-19(23-20)27(25-24-17)16-9-8-14(34-16)11-33-36(31,32)12-35(28,29)30/h1-3,5-6,14-16H,4,7-12H2,(H,31,32)(H2,28,29,30)/t14-,15-,16+/m0/s1
• InChIKey: UUZYKCYRTOPANK-HRCADAONSA-N
• XLogP: 3.23
• TPSA: 173.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.86
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 146496732) is [[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@@H]1CC[C@H](n2nnc3c(N4CCC[C@H]4c4ccccc4)nc(Cl)nc32)O1.

What is the InChIKey of [[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is UUZYKCYRTOPANK-HRCADAONSA-N. The full InChI is InChI=1S/C20H25ClN6O7P2/c21-20-22-18(26-10-4-7-15(26)13-5-2-1-3-6-13)17-19(23-20)27(25-24-17)16-9-8-14(34-16)11-33-36(31,32)12-35(28,29)30/h1-3,5-6,14-16H,4,7-12H2,(H,31,32)(H2,28,29,30)/t14-,15-,16+/m0/s1.

What are the key properties of [[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 558.86 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-[5-chloro-7-[(2S)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 146496732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).