[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid

C15H25N6O5P — CID 155885364

About [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid

[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid (PubChem CID 155885364) has the molecular formula C15H25N6O5P and a molecular weight of 400.38 g/mol. Its IUPAC name is [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid.

Molecular Properties

• Compound Name: [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid
• PubChem CID: 155885364
• Molecular Formula: C15H25N6O5P
• Molecular Weight: 400.38 g/mol
• Exact Mass: 400.16
• IUPAC Name: [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(O)CO[C@@H](C)Cn1cnc2c(N)ncnc21
• InChI: InChI=1S/C15H25N6O5P/c1-9(2)26-15(22)11(4)20-27(23,24)8-25-10(3)5-21-7-19-12-13(16)17-6-18-14(12)21/h6-7,9-11H,5,8H2,1-4H3,(H2,16,17,18)(H2,20,23,24)/t10-,11-/m0/s1
• InChIKey: BOVSGPQGGHVIEX-QWRGUYRKSA-N
• XLogP: 0.89
• TPSA: 154.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.38
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid?

The IUPAC name of [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid (CID 155885364) is [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid.

What is the SMILES notation for [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid?

The canonical SMILES for [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid is CC(C)OC(=O)[C@H](C)NP(=O)(O)CO[C@@H](C)Cn1cnc2c(N)ncnc21.

What is the InChIKey of [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid?

The InChIKey is BOVSGPQGGHVIEX-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H25N6O5P/c1-9(2)26-15(22)11(4)20-27(23,24)8-25-10(3)5-21-7-19-12-13(16)17-6-18-14(12)21/h6-7,9-11H,5,8H2,1-4H3,(H2,16,17,18)(H2,20,23,24)/t10-,11-/m0/s1.

What are the key properties of [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid?

[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid has a molecular weight of 400.38 g/mol, XLogP of 0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid is sourced from PubChem (CID 155885364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).