bis(3-methylbutyl) (2S)-2-[[[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate

C30H44N3O10P — CID 122667164

About bis(3-methylbutyl) (2S)-2-[[[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate

bis(3-methylbutyl) (2S)-2-[[[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate (PubChem CID 122667164) has the molecular formula C30H44N3O10P and a molecular weight of 637.67 g/mol. Its IUPAC name is bis(3-methylbutyl) (2S)-2-[[[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate.

Molecular Properties

• Compound Name: bis(3-methylbutyl) (2S)-2-[[[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate
• PubChem CID: 122667164
• Molecular Formula: C30H44N3O10P
• Molecular Weight: 637.67 g/mol
• Exact Mass: 637.28
• IUPAC Name: bis(3-methylbutyl) (2S)-2-[[[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate
• SMILES: Cc1cn(C2C[C@@H](OCP(=O)(N[C@@H](CC(=O)OCCC(C)C)C(=O)OCCC(C)C)Oc3ccccc3)CO2)c(=O)[nH]c1=O
• InChI: InChI=1S/C30H44N3O10P/c1-20(2)11-13-39-27(34)16-25(29(36)40-14-12-21(3)4)32-44(38,43-23-9-7-6-8-10-23)19-42-24-15-26(41-18-24)33-17-22(5)28(35)31-30(33)37/h6-10,17,20-21,24-26H,11-16,18-19H2,1-5H3,(H,32,38)(H,31,35,37)/t24-,25+,26?,44?/m1/s1
• InChIKey: FGEIJQKVSXQHOO-JSVDYNEASA-N
• XLogP: 3.91
• TPSA: 164.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) (2S)-2-[[[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate?

The IUPAC name of bis(3-methylbutyl) (2S)-2-[[[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate (CID 122667164) is bis(3-methylbutyl) (2S)-2-[[[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate.

What is the SMILES notation for bis(3-methylbutyl) (2S)-2-[[[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate?

The canonical SMILES for bis(3-methylbutyl) (2S)-2-[[[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate is Cc1cn(C2C[C@@H](OCP(=O)(N[C@@H](CC(=O)OCCC(C)C)C(=O)OCCC(C)C)Oc3ccccc3)CO2)c(=O)[nH]c1=O.

What is the InChIKey of bis(3-methylbutyl) (2S)-2-[[[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate?

The InChIKey is FGEIJQKVSXQHOO-JSVDYNEASA-N. The full InChI is InChI=1S/C30H44N3O10P/c1-20(2)11-13-39-27(34)16-25(29(36)40-14-12-21(3)4)32-44(38,43-23-9-7-6-8-10-23)19-42-24-15-26(41-18-24)33-17-22(5)28(35)31-30(33)37/h6-10,17,20-21,24-26H,11-16,18-19H2,1-5H3,(H,32,38)(H,31,35,37)/t24-,25+,26?,44?/m1/s1.

What are the key properties of bis(3-methylbutyl) (2S)-2-[[[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate?

bis(3-methylbutyl) (2S)-2-[[[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate has a molecular weight of 637.67 g/mol, XLogP of 3.91, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-methylbutyl) (2S)-2-[[[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl-phenoxyphosphoryl]amino]butanedioate is sourced from PubChem (CID 122667164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).