propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate

C22H35ClN3O10PS — CID 123298339

About propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate

propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (PubChem CID 123298339) has the molecular formula C22H35ClN3O10PS and a molecular weight of 600.03 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• PubChem CID: 123298339
• Molecular Formula: C22H35ClN3O10PS
• Molecular Weight: 600.03 g/mol
• Exact Mass: 599.15
• IUPAC Name: propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCCSC(=O)C(C)(C)C)OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O
• InChI: InChI=1S/C22H35ClN3O10PS/c1-12(2)35-19(29)13(3)25-37(32,33-9-10-38-20(30)22(4,5)6)34-11-14-17(28)16(23)18(36-14)26-8-7-15(27)24-21(26)31/h7-8,12-14,16-18,28H,9-11H2,1-6H3,(H,25,32)(H,24,27,31)
• InChIKey: RRWRWRWTLUKKAP-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 175.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.03
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (CID 123298339) is propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCCSC(=O)C(C)(C)C)OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O.

What is the InChIKey of propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The InChIKey is RRWRWRWTLUKKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN3O10PS/c1-12(2)35-19(29)13(3)25-37(32,33-9-10-38-20(30)22(4,5)6)34-11-14-17(28)16(23)18(36-14)26-8-7-15(27)24-21(26)31/h7-8,12-14,16-18,28H,9-11H2,1-6H3,(H,25,32)(H,24,27,31).

What are the key properties of propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate has a molecular weight of 600.03 g/mol, XLogP of 1.78, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 123298339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).