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

C20H25ClN6O8P2 — CID 142470768

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

[[(2R,3S,5R)-5-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 142470768) has the molecular formula C20H25ClN6O8P2 and a molecular weight of 574.86 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 142470768
• Molecular Formula: C20H25ClN6O8P2
• Molecular Weight: 574.86 g/mol
• Exact Mass: 574.09
• IUPAC Name: [[(2R,3S,5R)-5-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(N4CCC[C@@H]4c4ccccc4)nc(Cl)nc32)C[C@@H]1O
• InChI: InChI=1S/C20H25ClN6O8P2/c21-20-22-18(26-8-4-7-13(26)12-5-2-1-3-6-12)17-19(23-20)27(25-24-17)16-9-14(28)15(35-16)10-34-37(32,33)11-36(29,30)31/h1-3,5-6,13-16,28H,4,7-11H2,(H,32,33)(H2,29,30,31)/t13-,14+,15-,16-/m1/s1
• InChIKey: WIBIFWMITCFJKP-QKPAOTATSA-N
• XLogP: 2.20
• TPSA: 193.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.86
LogP ≤ 5	2.20
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 [[(2R,3S,5R)-5-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,5R)-5-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 142470768) is [[(2R,3S,5R)-5-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

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

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

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

The InChIKey is WIBIFWMITCFJKP-QKPAOTATSA-N. The full InChI is InChI=1S/C20H25ClN6O8P2/c21-20-22-18(26-8-4-7-13(26)12-5-2-1-3-6-12)17-19(23-20)27(25-24-17)16-9-14(28)15(35-16)10-34-37(32,33)11-36(29,30)31/h1-3,5-6,13-16,28H,4,7-11H2,(H,32,33)(H2,29,30,31)/t13-,14+,15-,16-/m1/s1.

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

[[(2R,3S,5R)-5-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 574.86 g/mol, XLogP of 2.20, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 142470768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).