lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate

C15H24LiN6O5P — CID 175674530

About lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate

lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate (PubChem CID 175674530) has the molecular formula C15H24LiN6O5P and a molecular weight of 406.31 g/mol. Its IUPAC name is lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate.

Molecular Properties

• Compound Name: lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate
• PubChem CID: 175674530
• Molecular Formula: C15H24LiN6O5P
• Molecular Weight: 406.31 g/mol
• Exact Mass: 406.17
• IUPAC Name: lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)([O-])CO[C@H](C)Cn1cnc2c(N)ncnc21.[Li+]
• InChI: InChI=1S/C15H25N6O5P.Li/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);/q;+1/p-1/t10-,11+;/m1./s1
• InChIKey: XQRXFGWVRUDSNI-DHXVBOOMSA-M
• XLogP: -2.74
• TPSA: 157.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.31
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	2
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 lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate?

The IUPAC name of lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate (CID 175674530) is lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate.

What is the SMILES notation for lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate?

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

What is the InChIKey of lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate?

The InChIKey is XQRXFGWVRUDSNI-DHXVBOOMSA-M. The full InChI is InChI=1S/C15H25N6O5P.Li/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);/q;+1/p-1/t10-,11+;/m1./s1.

What are the key properties of lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate?

lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate has a molecular weight of 406.31 g/mol, XLogP of -2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate is sourced from PubChem (CID 175674530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).