pentan-3-yl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C25H31ClN3O10P — CID 90044633

About pentan-3-yl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate

pentan-3-yl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 90044633) has the molecular formula C25H31ClN3O10P and a molecular weight of 599.96 g/mol. Its IUPAC name is pentan-3-yl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: pentan-3-yl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 90044633
• Molecular Formula: C25H31ClN3O10P
• Molecular Weight: 599.96 g/mol
• Exact Mass: 599.14
• IUPAC Name: pentan-3-yl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(CC)CC)Oc2ccc(Cl)cc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C25H31ClN3O10P/c1-5-17(6-2)37-22(32)15(4)28-40(35,39-18-10-8-16(26)9-11-18)36-14-19-21(31)25(34,7-3)23(38-19)29-13-12-20(30)27-24(29)33/h3,8-13,15,17,19,21,23,31,34H,5-6,14H2,1-2,4H3,(H,28,35)(H,27,30,33)/t15-,19+,21+,23+,25+,40?/m0/s1
• InChIKey: ZXARRVSSAGMRLE-WQZFGADUSA-N
• XLogP: 1.73
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.96
LogP ≤ 5	1.73
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 pentan-3-yl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of pentan-3-yl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 90044633) is pentan-3-yl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for pentan-3-yl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for pentan-3-yl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate is C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(CC)CC)Oc2ccc(Cl)cc2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of pentan-3-yl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is ZXARRVSSAGMRLE-WQZFGADUSA-N. The full InChI is InChI=1S/C25H31ClN3O10P/c1-5-17(6-2)37-22(32)15(4)28-40(35,39-18-10-8-16(26)9-11-18)36-14-19-21(31)25(34,7-3)23(38-19)29-13-12-20(30)27-24(29)33/h3,8-13,15,17,19,21,23,31,34H,5-6,14H2,1-2,4H3,(H,28,35)(H,27,30,33)/t15-,19+,21+,23+,25+,40?/m0/s1.

What are the key properties of pentan-3-yl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

pentan-3-yl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 599.96 g/mol, XLogP of 1.73, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-3-yl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 90044633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).