propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate

C18H26ClN2O8P — CID 157117772

About propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate

propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate (PubChem CID 157117772) has the molecular formula C18H26ClN2O8P and a molecular weight of 464.84 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
• PubChem CID: 157117772
• Molecular Formula: C18H26ClN2O8P
• Molecular Weight: 464.84 g/mol
• Exact Mass: 464.11
• IUPAC Name: propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
• SMILES: Cc1ccn([C@@H]2O[C@@H]3CO[P@](=O)(OCCCC(=O)OC(C)C)O[C@H]3[C@@]2(C)Cl)c(=O)n1
• InChI: InChI=1S/C18H26ClN2O8P/c1-11(2)27-14(22)6-5-9-25-30(24)26-10-13-15(29-30)18(4,19)16(28-13)21-8-7-12(3)20-17(21)23/h7-8,11,13,15-16H,5-6,9-10H2,1-4H3/t13-,15-,16-,18-,30+/m1/s1
• InChIKey: KFJHCBSSPVBMCM-XDWXQWKISA-N
• XLogP: 2.72
• TPSA: 115.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.84
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

The IUPAC name of propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate (CID 157117772) is propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate.

What is the SMILES notation for propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

The canonical SMILES for propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate is Cc1ccn([C@@H]2O[C@@H]3CO[P@](=O)(OCCCC(=O)OC(C)C)O[C@H]3[C@@]2(C)Cl)c(=O)n1.

What is the InChIKey of propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

The InChIKey is KFJHCBSSPVBMCM-XDWXQWKISA-N. The full InChI is InChI=1S/C18H26ClN2O8P/c1-11(2)27-14(22)6-5-9-25-30(24)26-10-13-15(29-30)18(4,19)16(28-13)21-8-7-12(3)20-17(21)23/h7-8,11,13,15-16H,5-6,9-10H2,1-4H3/t13-,15-,16-,18-,30+/m1/s1.

What are the key properties of propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate has a molecular weight of 464.84 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate is sourced from PubChem (CID 157117772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).