propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C22H29ClN3O8PS — CID 123322190

About propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 123322190) has the molecular formula C22H29ClN3O8PS and a molecular weight of 561.98 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 123322190
• Molecular Formula: C22H29ClN3O8PS
• Molecular Weight: 561.98 g/mol
• Exact Mass: 561.11
• IUPAC Name: propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1
• InChI: InChI=1S/C22H29ClN3O8PS/c1-13(2)32-19(29)14(3)25-35(36,34-15-8-6-5-7-9-15)31-12-16-18(28)22(4,23)20(33-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,36)(H,24,27,30)
• InChIKey: VBFSUCUXGOPBJP-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.98
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 123322190) is propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is VBFSUCUXGOPBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN3O8PS/c1-13(2)32-19(29)14(3)25-35(36,34-15-8-6-5-7-9-15)31-12-16-18(28)22(4,23)20(33-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,36)(H,24,27,30).

What are the key properties of propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 561.98 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 123322190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).