propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate

C21H28NO9P — CID 157117773

About propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate

propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate (PubChem CID 157117773) has the molecular formula C21H28NO9P and a molecular weight of 469.43 g/mol. Its IUPAC name is propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate.

Molecular Properties

• Compound Name: propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate
• PubChem CID: 157117773
• Molecular Formula: C21H28NO9P
• Molecular Weight: 469.43 g/mol
• Exact Mass: 469.15
• IUPAC Name: propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate
• SMILES: C#C[C@]1(C)[C@@H]2O[P@@](=O)(OCCCCC(=O)OC(C)C)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O
• InChI: InChI=1S/C21H28NO9P/c1-5-21(4)19-16(30-20(21)22-10-9-15(23)12-17(22)24)13-28-32(26,31-19)27-11-7-6-8-18(25)29-14(2)3/h1,9-10,14,16,19-20H,6-8,11-13H2,2-4H3/t16-,19-,20-,21-,32+/m1/s1
• InChIKey: QCBVQEAQZSBCRN-ILVPOQFISA-N
• XLogP: 2.33
• TPSA: 117.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.43
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate?

The IUPAC name of propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate (CID 157117773) is propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate.

What is the SMILES notation for propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate?

The canonical SMILES for propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate is C#C[C@]1(C)[C@@H]2O[P@@](=O)(OCCCCC(=O)OC(C)C)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O.

What is the InChIKey of propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate?

The InChIKey is QCBVQEAQZSBCRN-ILVPOQFISA-N. The full InChI is InChI=1S/C21H28NO9P/c1-5-21(4)19-16(30-20(21)22-10-9-15(23)12-17(22)24)13-28-32(26,31-19)27-11-7-6-8-18(25)29-14(2)3/h1,9-10,14,16,19-20H,6-8,11-13H2,2-4H3/t16-,19-,20-,21-,32+/m1/s1.

What are the key properties of propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate?

propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate has a molecular weight of 469.43 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate is sourced from PubChem (CID 157117773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).