[1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

C15H22N5O7PS — CID 156543824

About [1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

[1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (PubChem CID 156543824) has the molecular formula C15H22N5O7PS and a molecular weight of 447.41 g/mol. Its IUPAC name is [1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• PubChem CID: 156543824
• Molecular Formula: C15H22N5O7PS
• Molecular Weight: 447.41 g/mol
• Exact Mass: 447.10
• IUPAC Name: [1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• SMILES: CCOC(=O)C(OCC1CC[C@H](n2cnc3c(N)nc(SC)nc32)O1)P(=O)(O)O
• InChI: InChI=1S/C15H22N5O7PS/c1-3-25-13(21)14(28(22,23)24)26-6-8-4-5-9(27-8)20-7-17-10-11(16)18-15(29-2)19-12(10)20/h7-9,14H,3-6H2,1-2H3,(H2,16,18,19)(H2,22,23,24)/t8?,9-,14?/m1/s1
• InChIKey: HJUFPNPXOWLINM-ZYTOWTHASA-N
• XLogP: 0.89
• TPSA: 171.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.41
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	3
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 [1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The IUPAC name of [1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (CID 156543824) is [1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The canonical SMILES for [1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is CCOC(=O)C(OCC1CC[C@H](n2cnc3c(N)nc(SC)nc32)O1)P(=O)(O)O.

What is the InChIKey of [1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The InChIKey is HJUFPNPXOWLINM-ZYTOWTHASA-N. The full InChI is InChI=1S/C15H22N5O7PS/c1-3-25-13(21)14(28(22,23)24)26-6-8-4-5-9(27-8)20-7-17-10-11(16)18-15(29-2)19-12(10)20/h7-9,14H,3-6H2,1-2H3,(H2,16,18,19)(H2,22,23,24)/t8?,9-,14?/m1/s1.

What are the key properties of [1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

[1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid has a molecular weight of 447.41 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 156543824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).