propan-2-yl (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate

C23H31N2O10P — CID 146671791

About propan-2-yl (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate

propan-2-yl (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate (PubChem CID 146671791) has the molecular formula C23H31N2O10P and a molecular weight of 526.48 g/mol. Its IUPAC name is propan-2-yl (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate
• PubChem CID: 146671791
• Molecular Formula: C23H31N2O10P
• Molecular Weight: 526.48 g/mol
• Exact Mass: 526.17
• IUPAC Name: propan-2-yl (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate
• SMILES: C#C[C@]1(C)[C@H](CCOC[C@H](CC(=O)OC(C)C)OC(C)=O)[C@@H](COP=O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C23H31N2O10P/c1-6-23(5)17(8-10-31-12-16(34-15(4)26)11-20(28)33-14(2)3)18(13-32-36-30)35-21(23)25-9-7-19(27)24-22(25)29/h1,7,9,14,16-18,21H,8,10-13H2,2-5H3,(H,24,27,29)/t16-,17+,18+,21+,23+/m0/s1
• InChIKey: WTUWJQUXNLQBTM-DEVSXQHXSA-N
• XLogP: 1.59
• TPSA: 152.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.48
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate?

The IUPAC name of propan-2-yl (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate (CID 146671791) is propan-2-yl (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate.

What is the SMILES notation for propan-2-yl (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate?

The canonical SMILES for propan-2-yl (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate is C#C[C@]1(C)[C@H](CCOC[C@H](CC(=O)OC(C)C)OC(C)=O)[C@@H](COP=O)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate?

The InChIKey is WTUWJQUXNLQBTM-DEVSXQHXSA-N. The full InChI is InChI=1S/C23H31N2O10P/c1-6-23(5)17(8-10-31-12-16(34-15(4)26)11-20(28)33-14(2)3)18(13-32-36-30)35-21(23)25-9-7-19(27)24-22(25)29/h1,7,9,14,16-18,21H,8,10-13H2,2-5H3,(H,24,27,29)/t16-,17+,18+,21+,23+/m0/s1.

What are the key properties of propan-2-yl (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate?

propan-2-yl (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate has a molecular weight of 526.48 g/mol, XLogP of 1.59, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate is sourced from PubChem (CID 146671791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).