[[(1R,2S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H24Cl2N6O7P2 — CID 146496622

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

[[(1R,2S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 146496622) has the molecular formula C19H24Cl2N6O7P2 and a molecular weight of 581.29 g/mol. Its IUPAC name is [[(1R,2S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(1R,2S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 146496622
• Molecular Formula: C19H24Cl2N6O7P2
• Molecular Weight: 581.29 g/mol
• Exact Mass: 580.06
• IUPAC Name: [[(1R,2S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)C1
• InChI: InChI=1S/C19H24Cl2N6O7P2/c1-26(8-11-4-2-3-5-14(11)20)17-16-18(23-19(21)22-17)27(25-24-16)13-6-12(15(28)7-13)9-34-36(32,33)10-35(29,30)31/h2-5,12-13,15,28H,6-10H2,1H3,(H,32,33)(H2,29,30,31)/t12-,13-,15+/m1/s1
• InChIKey: SMJQENMPPWAWJK-NFAWXSAZSA-N
• XLogP: 2.81
• TPSA: 184.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.29
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
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 [[(1R,2S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(1R,2S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 146496622) is [[(1R,2S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

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

The canonical SMILES for [[(1R,2S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CN(Cc1ccccc1Cl)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)C1.

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

The InChIKey is SMJQENMPPWAWJK-NFAWXSAZSA-N. The full InChI is InChI=1S/C19H24Cl2N6O7P2/c1-26(8-11-4-2-3-5-14(11)20)17-16-18(23-19(21)22-17)27(25-24-16)13-6-12(15(28)7-13)9-34-36(32,33)10-35(29,30)31/h2-5,12-13,15,28H,6-10H2,1H3,(H,32,33)(H2,29,30,31)/t12-,13-,15+/m1/s1.

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

[[(1R,2S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 581.29 g/mol, XLogP of 2.81, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,2S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 146496622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).