cyclopentyl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-ethylbutanoate

C23H31N2O9P — CID 153499668

About cyclopentyl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-ethylbutanoate

cyclopentyl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-ethylbutanoate (PubChem CID 153499668) has the molecular formula C23H31N2O9P and a molecular weight of 510.48 g/mol. Its IUPAC name is cyclopentyl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-ethylbutanoate.

Molecular Properties

• Compound Name: cyclopentyl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-ethylbutanoate
• PubChem CID: 153499668
• Molecular Formula: C23H31N2O9P
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.18
• IUPAC Name: cyclopentyl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-ethylbutanoate
• SMILES: C#C[C@]1(C)[C@@H]2O[P@@](=O)(OCCC(CC)C(=O)OC3CCCC3)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C23H31N2O9P/c1-4-15(20(27)32-16-8-6-7-9-16)11-13-30-35(29)31-14-17-19(34-35)23(3,5-2)21(33-17)25-12-10-18(26)24-22(25)28/h2,10,12,15-17,19,21H,4,6-9,11,13-14H2,1,3H3,(H,24,26,28)/t15?,17-,19-,21-,23-,35+/m1/s1
• InChIKey: HTVGBWBFDKYVOW-SXNNLRHBSA-N
• XLogP: 2.52
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 cyclopentyl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-ethylbutanoate?

The IUPAC name of cyclopentyl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-ethylbutanoate (CID 153499668) is cyclopentyl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-ethylbutanoate.

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

The canonical SMILES for cyclopentyl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-ethylbutanoate is C#C[C@]1(C)[C@@H]2O[P@@](=O)(OCCC(CC)C(=O)OC3CCCC3)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of cyclopentyl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-ethylbutanoate?

The InChIKey is HTVGBWBFDKYVOW-SXNNLRHBSA-N. The full InChI is InChI=1S/C23H31N2O9P/c1-4-15(20(27)32-16-8-6-7-9-16)11-13-30-35(29)31-14-17-19(34-35)23(3,5-2)21(33-17)25-12-10-18(26)24-22(25)28/h2,10,12,15-17,19,21H,4,6-9,11,13-14H2,1,3H3,(H,24,26,28)/t15?,17-,19-,21-,23-,35+/m1/s1.

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

cyclopentyl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-ethylbutanoate has a molecular weight of 510.48 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-ethylbutanoate is sourced from PubChem (CID 153499668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).