propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)oxy]phosphoryl]amino]acetate

C23H27F2N4O10P — CID 123416603

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)oxy]phosphoryl]amino]acetate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)oxy]phosphoryl]amino]acetate (PubChem CID 123416603) has the molecular formula C23H27F2N4O10P and a molecular weight of 588.46 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)oxy]phosphoryl]amino]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)oxy]phosphoryl]amino]acetate
• PubChem CID: 123416603
• Molecular Formula: C23H27F2N4O10P
• Molecular Weight: 588.46 g/mol
• Exact Mass: 588.14
• IUPAC Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)oxy]phosphoryl]amino]acetate
• SMILES: Cc1noc2cc(F)c(OP(=O)(NCC(=O)OC(C)C)OCC3OC(n4ccc(=O)[nH]c4=O)C(C)(F)C3O)cc12
• InChI: InChI=1S/C23H27F2N4O10P/c1-11(2)36-19(31)9-26-40(34,39-16-7-13-12(3)28-38-15(13)8-14(16)24)35-10-17-20(32)23(4,25)21(37-17)29-6-5-18(30)27-22(29)33/h5-8,11,17,20-21,32H,9-10H2,1-4H3,(H,26,34)(H,27,30,33)
• InChIKey: ABFVHDHMSUMKOG-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 184.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.46
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)oxy]phosphoryl]amino]acetate?

The IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)oxy]phosphoryl]amino]acetate (CID 123416603) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)oxy]phosphoryl]amino]acetate.

What is the SMILES notation for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)oxy]phosphoryl]amino]acetate?

The canonical SMILES for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)oxy]phosphoryl]amino]acetate is Cc1noc2cc(F)c(OP(=O)(NCC(=O)OC(C)C)OCC3OC(n4ccc(=O)[nH]c4=O)C(C)(F)C3O)cc12.

What is the InChIKey of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)oxy]phosphoryl]amino]acetate?

The InChIKey is ABFVHDHMSUMKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N4O10P/c1-11(2)36-19(31)9-26-40(34,39-16-7-13-12(3)28-38-15(13)8-14(16)24)35-10-17-20(32)23(4,25)21(37-17)29-6-5-18(30)27-22(29)33/h5-8,11,17,20-21,32H,9-10H2,1-4H3,(H,26,34)(H,27,30,33).

What are the key properties of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)oxy]phosphoryl]amino]acetate?

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)oxy]phosphoryl]amino]acetate has a molecular weight of 588.46 g/mol, XLogP of 1.86, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)oxy]phosphoryl]amino]acetate is sourced from PubChem (CID 123416603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).