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

C25H32N3O9PS — CID 71617164

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

propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate (PubChem CID 71617164) has the molecular formula C25H32N3O9PS and a molecular weight of 581.58 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate
• PubChem CID: 71617164
• Molecular Formula: C25H32N3O9PS
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.16
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate
• SMILES: C#C[C@@]1(O)[C@H](O)[C@@H](COP(=S)(NC(C(=O)OC(C)C)C(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C25H32N3O9PS/c1-6-25(33)21(30)18(36-23(25)28-13-12-19(29)26-24(28)32)14-34-38(39,37-17-10-8-7-9-11-17)27-20(15(2)3)22(31)35-16(4)5/h1,7-13,15-16,18,20-21,23,30,33H,14H2,2-5H3,(H,27,39)(H,26,29,32)/t18-,20?,21-,23-,25-,38?/m1/s1
• InChIKey: DWJHEOCAXMTGRV-HOLWMCGBSA-N
• XLogP: 1.05
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate (CID 71617164) is propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate.

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

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

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

The InChIKey is DWJHEOCAXMTGRV-HOLWMCGBSA-N. The full InChI is InChI=1S/C25H32N3O9PS/c1-6-25(33)21(30)18(36-23(25)28-13-12-19(29)26-24(28)32)14-34-38(39,37-17-10-8-7-9-11-17)27-20(15(2)3)22(31)35-16(4)5/h1,7-13,15-16,18,20-21,23,30,33H,14H2,2-5H3,(H,27,39)(H,26,29,32)/t18-,20?,21-,23-,25-,38?/m1/s1.

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

propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate has a molecular weight of 581.58 g/mol, XLogP of 1.05, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate is sourced from PubChem (CID 71617164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).