propan-2-yl 2-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate

C27H38N3O9PS — CID 123610239

About propan-2-yl 2-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate

propan-2-yl 2-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate (PubChem CID 123610239) has the molecular formula C27H38N3O9PS and a molecular weight of 611.65 g/mol. Its IUPAC name is propan-2-yl 2-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate
• PubChem CID: 123610239
• Molecular Formula: C27H38N3O9PS
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.21
• IUPAC Name: propan-2-yl 2-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate
• SMILES: C#CCC(OC(COP(=S)(NC(CC(C)C)C(=O)OC(C)C)Oc1ccccc1)C(O)CO)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C27H38N3O9PS/c1-6-10-25(30-14-13-24(33)28-27(30)35)38-23(22(32)16-31)17-36-40(41,39-20-11-8-7-9-12-20)29-21(15-18(2)3)26(34)37-19(4)5/h1,7-9,11-14,18-19,21-23,25,31-32H,10,15-17H2,2-5H3,(H,29,41)(H,28,33,35)
• InChIKey: OTSPBKMLHCAYHK-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	2.07
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-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate?

The IUPAC name of propan-2-yl 2-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate (CID 123610239) is propan-2-yl 2-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate.

What is the SMILES notation for propan-2-yl 2-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate?

The canonical SMILES for propan-2-yl 2-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate is C#CCC(OC(COP(=S)(NC(CC(C)C)C(=O)OC(C)C)Oc1ccccc1)C(O)CO)n1ccc(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl 2-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate?

The InChIKey is OTSPBKMLHCAYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N3O9PS/c1-6-10-25(30-14-13-24(33)28-27(30)35)38-23(22(32)16-31)17-36-40(41,39-20-11-8-7-9-12-20)29-21(15-18(2)3)26(34)37-19(4)5/h1,7-9,11-14,18-19,21-23,25,31-32H,10,15-17H2,2-5H3,(H,29,41)(H,28,33,35).

What are the key properties of propan-2-yl 2-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate?

propan-2-yl 2-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate has a molecular weight of 611.65 g/mol, XLogP of 2.07, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate is sourced from PubChem (CID 123610239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).