[(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid

C17H23N10O4P — CID 163197516

About [(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid

[(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid (PubChem CID 163197516) has the molecular formula C17H23N10O4P and a molecular weight of 462.41 g/mol. Its IUPAC name is [(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid.

Molecular Properties

• Compound Name: [(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid
• PubChem CID: 163197516
• Molecular Formula: C17H23N10O4P
• Molecular Weight: 462.41 g/mol
• Exact Mass: 462.16
• IUPAC Name: [(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OC([C@H](C)Cn1cnc2c(N)ncnc21)P(=O)(O)O
• InChI: InChI=1S/C17H23N10O4P/c1-9(3-26-7-24-11-13(18)20-5-22-15(11)26)17(32(28,29)30)31-10(2)4-27-8-25-12-14(19)21-6-23-16(12)27/h5-10,17H,3-4H2,1-2H3,(H2,18,20,22)(H2,19,21,23)(H2,28,29,30)/t9-,10-,17?/m1/s1
• InChIKey: RYZBNJWVUOTRLX-CXYCCAGISA-N
• XLogP: 0.38
• TPSA: 206.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.41
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid?

The IUPAC name of [(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid (CID 163197516) is [(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid.

What is the SMILES notation for [(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid?

The canonical SMILES for [(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid is C[C@H](Cn1cnc2c(N)ncnc21)OC([C@H](C)Cn1cnc2c(N)ncnc21)P(=O)(O)O.

What is the InChIKey of [(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid?

The InChIKey is RYZBNJWVUOTRLX-CXYCCAGISA-N. The full InChI is InChI=1S/C17H23N10O4P/c1-9(3-26-7-24-11-13(18)20-5-22-15(11)26)17(32(28,29)30)31-10(2)4-27-8-25-12-14(19)21-6-23-16(12)27/h5-10,17H,3-4H2,1-2H3,(H2,18,20,22)(H2,19,21,23)(H2,28,29,30)/t9-,10-,17?/m1/s1.

What are the key properties of [(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid?

[(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid has a molecular weight of 462.41 g/mol, XLogP of 0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid is sourced from PubChem (CID 163197516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).