propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-iodopropanoate

C23H27IN3O9PS — CID 118019559

About propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-iodopropanoate

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-iodopropanoate (PubChem CID 118019559) has the molecular formula C23H27IN3O9PS and a molecular weight of 679.43 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-iodopropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-iodopropanoate
• PubChem CID: 118019559
• Molecular Formula: C23H27IN3O9PS
• Molecular Weight: 679.43 g/mol
• Exact Mass: 679.03
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-iodopropanoate
• SMILES: C#C[C@@]1(O)[C@H](O)[C@@H](COP(=S)(N[C@@H](CI)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C23H27IN3O9PS/c1-4-23(32)19(29)17(35-21(23)27-11-10-18(28)25-22(27)31)13-33-37(38,36-15-8-6-5-7-9-15)26-16(12-24)20(30)34-14(2)3/h1,5-11,14,16-17,19,21,29,32H,12-13H2,2-3H3,(H,26,38)(H,25,28,31)/t16-,17+,19+,21+,23+,37?/m0/s1
• InChIKey: SVQQMXVNGFZWOO-YGKLTKILSA-N
• XLogP: 0.82
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.43
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-iodopropanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-iodopropanoate (CID 118019559) is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-iodopropanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-iodopropanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-iodopropanoate is C#C[C@@]1(O)[C@H](O)[C@@H](COP(=S)(N[C@@H](CI)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-iodopropanoate?

The InChIKey is SVQQMXVNGFZWOO-YGKLTKILSA-N. The full InChI is InChI=1S/C23H27IN3O9PS/c1-4-23(32)19(29)17(35-21(23)27-11-10-18(28)25-22(27)31)13-33-37(38,36-15-8-6-5-7-9-15)26-16(12-24)20(30)34-14(2)3/h1,5-11,14,16-17,19,21,29,32H,12-13H2,2-3H3,(H,26,38)(H,25,28,31)/t16-,17+,19+,21+,23+,37?/m0/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-iodopropanoate?

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-iodopropanoate has a molecular weight of 679.43 g/mol, XLogP of 0.82, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-iodopropanoate is sourced from PubChem (CID 118019559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).