methoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid

C13H16N5O4PS — CID 166976612

IUPACmethoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid
SMILESCOP(S)OCC1CCC(n2cnc3c(=O)n4ccnc4[nH]c32)O1
InChIInChI=1S/C13H16N5O4PS/c1-20-23(24)21-6-8-2-3-9(22-8)18-7-15-10-11(18)16-13-14-4-5-17(13)12(10)19/h4-5,7-9,24H,2-3,6H2,1H3,(H,14,16)
InChIKeyOZOZLMGZRHWUMI-UHFFFAOYSA-N
MW369.34 g/mol
LogP1.87
Rot. Bonds5

About methoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid

methoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid (PubChem CID 166976612) has the molecular formula C13H16N5O4PS and a molecular weight of 369.34 g/mol. Its IUPAC name is methoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid.

Molecular Properties

Compound Namemethoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid
PubChem CID166976612
Molecular FormulaC13H16N5O4PS
Molecular Weight369.34 g/mol
Exact Mass369.07
IUPAC Namemethoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid
SMILESCOP(S)OCC1CCC(n2cnc3c(=O)n4ccnc4[nH]c32)O1
InChIInChI=1S/C13H16N5O4PS/c1-20-23(24)21-6-8-2-3-9(22-8)18-7-15-10-11(18)16-13-14-4-5-17(13)12(10)19/h4-5,7-9,24H,2-3,6H2,1H3,(H,14,16)
InChIKeyOZOZLMGZRHWUMI-UHFFFAOYSA-N
XLogP1.87
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid?
The IUPAC name of methoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid (CID 166976612) is methoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid.
What is the SMILES notation for methoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid?
The canonical SMILES for methoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid is COP(S)OCC1CCC(n2cnc3c(=O)n4ccnc4[nH]c32)O1.
What is the InChIKey of methoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid?
The InChIKey is OZOZLMGZRHWUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N5O4PS/c1-20-23(24)21-6-8-2-3-9(22-8)18-7-15-10-11(18)16-13-14-4-5-17(13)12(10)19/h4-5,7-9,24H,2-3,6H2,1H3,(H,14,16).
What are the key properties of methoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid?
methoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid has a molecular weight of 369.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[[5-(9-oxo-4H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methoxy]phosphinothious acid is sourced from PubChem (CID 166976612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).