[(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid

C18H28N6O10P2 — CID 129151936

About [(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid

[(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid (PubChem CID 129151936) has the molecular formula C18H28N6O10P2 and a molecular weight of 550.40 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid
• PubChem CID: 129151936
• Molecular Formula: C18H28N6O10P2
• Molecular Weight: 550.40 g/mol
• Exact Mass: 550.13
• IUPAC Name: [(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid
• SMILES: CC(=O)N1C[C@@H](O)C[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(C)(=O)O
• InChI: InChI=1S/C18H28N6O10P2/c1-10(25)23-5-12(26)3-11(23)6-32-36(29,30)34-13-4-15(33-14(13)7-31-35(2,27)28)24-9-22-16-17(19)20-8-21-18(16)24/h8-9,11-15,26H,3-7H2,1-2H3,(H,27,28)(H,29,30)(H2,19,20,21)/t11-,12+,13+,14-,15-/m1/s1
• InChIKey: UKIZDSSCMKQUPA-GZBLMMOJSA-N
• XLogP: 0.01
• TPSA: 221.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.40
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid?

The IUPAC name of [(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid (CID 129151936) is [(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid.

What is the SMILES notation for [(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid?

The canonical SMILES for [(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid is CC(=O)N1C[C@@H](O)C[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(C)(=O)O.

What is the InChIKey of [(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid?

The InChIKey is UKIZDSSCMKQUPA-GZBLMMOJSA-N. The full InChI is InChI=1S/C18H28N6O10P2/c1-10(25)23-5-12(26)3-11(23)6-32-36(29,30)34-13-4-15(33-14(13)7-31-35(2,27)28)24-9-22-16-17(19)20-8-21-18(16)24/h8-9,11-15,26H,3-7H2,1-2H3,(H,27,28)(H,29,30)(H2,19,20,21)/t11-,12+,13+,14-,15-/m1/s1.

What are the key properties of [(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid?

[(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid has a molecular weight of 550.40 g/mol, XLogP of 0.01, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-[[(2R,4S)-1-acetyl-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methylphosphinic acid is sourced from PubChem (CID 129151936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).