2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C28H35FN3O8P — CID 86578778

About 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 86578778) has the molecular formula C28H35FN3O8P and a molecular weight of 591.57 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 86578778
• Molecular Formula: C28H35FN3O8P
• Molecular Weight: 591.57 g/mol
• Exact Mass: 591.21
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: Cc1cn([C@H]2C[C@H](F)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc3cccc4ccccc34)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H35FN3O8P/c1-17-14-32(27(35)30-25(17)33)24-13-21(29)23(39-24)15-38-41(36,31-18(2)26(34)37-16-28(3,4)5)40-22-12-8-10-19-9-6-7-11-20(19)22/h6-12,14,18,21,23-24H,13,15-16H2,1-5H3,(H,31,36)(H,30,33,35)/t18-,21-,23+,24+,41?/m0/s1
• InChIKey: WSMSZEYLJBKDEY-LTTSODESSA-N
• XLogP: 4.39
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.57
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 86578778) is 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is Cc1cn([C@H]2C[C@H](F)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc3cccc4ccccc34)O2)c(=O)[nH]c1=O.

What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is WSMSZEYLJBKDEY-LTTSODESSA-N. The full InChI is InChI=1S/C28H35FN3O8P/c1-17-14-32(27(35)30-25(17)33)24-13-21(29)23(39-24)15-38-41(36,31-18(2)26(34)37-16-28(3,4)5)40-22-12-8-10-19-9-6-7-11-20(19)22/h6-12,14,18,21,23-24H,13,15-16H2,1-5H3,(H,31,36)(H,30,33,35)/t18-,21-,23+,24+,41?/m0/s1.

What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 591.57 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 86578778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).