S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C22H35N6O7PS — CID 143934398

About S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 143934398) has the molecular formula C22H35N6O7PS and a molecular weight of 558.60 g/mol. Its IUPAC name is S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 143934398
• Molecular Formula: C22H35N6O7PS
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.20
• IUPAC Name: S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CC1CC(COP(OCCSC(=O)C(C)(C)CO)N2CCOCC2)OC1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C22H35N6O7PS/c1-14-10-15(35-19(14)28-13-24-16-17(28)25-21(23)26-18(16)30)11-34-36(27-4-6-32-7-5-27)33-8-9-37-20(31)22(2,3)12-29/h13-15,19,29H,4-12H2,1-3H3,(H3,23,25,26,30)
• InChIKey: HLNNTHKHCXWMPD-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 167.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 143934398) is S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC1CC(COP(OCCSC(=O)C(C)(C)CO)N2CCOCC2)OC1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The InChIKey is HLNNTHKHCXWMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N6O7PS/c1-14-10-15(35-19(14)28-13-24-16-17(28)25-21(23)26-18(16)30)11-34-36(27-4-6-32-7-5-27)33-8-9-37-20(31)22(2,3)12-29/h13-15,19,29H,4-12H2,1-3H3,(H3,23,25,26,30).

What are the key properties of S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 558.60 g/mol, XLogP of 1.50, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-morpholin-4-ylphosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 143934398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).