propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate

C22H37N4O7PS — CID 144948929

About propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate

propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate (PubChem CID 144948929) has the molecular formula C22H37N4O7PS and a molecular weight of 532.60 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate
• PubChem CID: 144948929
• Molecular Formula: C22H37N4O7PS
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.21
• IUPAC Name: propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(OCCSC(=O)C(C)(C)C)OCC1CCC(n2ccc(N)nc2=O)O1
• InChI: InChI=1S/C22H37N4O7PS/c1-14(2)32-19(27)15(3)25-34(30-11-12-35-20(28)22(4,5)6)31-13-16-7-8-18(33-16)26-10-9-17(23)24-21(26)29/h9-10,14-16,18,25H,7-8,11-13H2,1-6H3,(H2,23,24,29)
• InChIKey: PHNIREPRIJSXRR-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate (CID 144948929) is propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate is CC(C)OC(=O)C(C)NP(OCCSC(=O)C(C)(C)C)OCC1CCC(n2ccc(N)nc2=O)O1.

What is the InChIKey of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate?

The InChIKey is PHNIREPRIJSXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N4O7PS/c1-14(2)32-19(27)15(3)25-34(30-11-12-35-20(28)22(4,5)6)31-13-16-7-8-18(33-16)26-10-9-17(23)24-21(26)29/h9-10,14-16,18,25H,7-8,11-13H2,1-6H3,(H2,23,24,29).

What are the key properties of propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate?

propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate has a molecular weight of 532.60 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate is sourced from PubChem (CID 144948929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).