[(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid

C17H24ClN6O7P — CID 175853879

About [(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid

[(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid (PubChem CID 175853879) has the molecular formula C17H24ClN6O7P and a molecular weight of 490.84 g/mol. Its IUPAC name is [(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid
• PubChem CID: 175853879
• Molecular Formula: C17H24ClN6O7P
• Molecular Weight: 490.84 g/mol
• Exact Mass: 490.11
• IUPAC Name: [(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid
• SMILES: CN1CCC(Nc2nc(Cl)nc3c2ncn3[C@H]2C(=O)[C@H](COCP(=O)(O)O)[C@H](O)[C@@H]2O)C1
• InChI: InChI=1S/C17H24ClN6O7P/c1-23-3-2-8(4-23)20-15-10-16(22-17(18)21-15)24(6-19-10)11-12(25)9(13(26)14(11)27)5-31-7-32(28,29)30/h6,8-9,11,13-14,26-27H,2-5,7H2,1H3,(H,20,21,22)(H2,28,29,30)/t8?,9-,11-,13-,14+/m0/s1
• InChIKey: ZMELFCCJCDMGAB-OSZNXQCUSA-N
• XLogP: -0.79
• TPSA: 183.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.84
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	5
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 [(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid?

The IUPAC name of [(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid (CID 175853879) is [(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid.

What is the SMILES notation for [(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid?

The canonical SMILES for [(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid is CN1CCC(Nc2nc(Cl)nc3c2ncn3[C@H]2C(=O)[C@H](COCP(=O)(O)O)[C@H](O)[C@@H]2O)C1.

What is the InChIKey of [(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid?

The InChIKey is ZMELFCCJCDMGAB-OSZNXQCUSA-N. The full InChI is InChI=1S/C17H24ClN6O7P/c1-23-3-2-8(4-23)20-15-10-16(22-17(18)21-15)24(6-19-10)11-12(25)9(13(26)14(11)27)5-31-7-32(28,29)30/h6,8-9,11,13-14,26-27H,2-5,7H2,1H3,(H,20,21,22)(H2,28,29,30)/t8?,9-,11-,13-,14+/m0/s1.

What are the key properties of [(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid?

[(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid has a molecular weight of 490.84 g/mol, XLogP of -0.79, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid is sourced from PubChem (CID 175853879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).