bis(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate

C29H41ClN3O11P — CID 126493383

About bis(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate

bis(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (PubChem CID 126493383) has the molecular formula C29H41ClN3O11P and a molecular weight of 674.08 g/mol. Its IUPAC name is bis(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.

Molecular Properties

• Compound Name: bis(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
• PubChem CID: 126493383
• Molecular Formula: C29H41ClN3O11P
• Molecular Weight: 674.08 g/mol
• Exact Mass: 673.22
• IUPAC Name: bis(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
• SMILES: CC(C)CCOC(=O)C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](Cl)C1O)Oc1ccccc1)C(=O)OCCC(C)C
• InChI: InChI=1S/C29H41ClN3O11P/c1-18(2)11-14-40-24(35)16-21(28(37)41-15-12-19(3)4)32-45(39,44-20-8-6-5-7-9-20)42-17-22-26(36)25(30)27(43-22)33-13-10-23(34)31-29(33)38/h5-10,13,18-19,21-22,25-27,36H,11-12,14-17H2,1-4H3,(H,32,39)(H,31,34,38)/t21-,22+,25+,26?,27+,45?/m0/s1
• InChIKey: NLAZXXPMMZSLNY-UXJVVJJGSA-N
• XLogP: 3.13
• TPSA: 184.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.08
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (CID 126493383) is bis(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.

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

The canonical SMILES for bis(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is CC(C)CCOC(=O)C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](Cl)C1O)Oc1ccccc1)C(=O)OCCC(C)C.

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

The InChIKey is NLAZXXPMMZSLNY-UXJVVJJGSA-N. The full InChI is InChI=1S/C29H41ClN3O11P/c1-18(2)11-14-40-24(35)16-21(28(37)41-15-12-19(3)4)32-45(39,44-20-8-6-5-7-9-20)42-17-22-26(36)25(30)27(43-22)33-13-10-23(34)31-29(33)38/h5-10,13,18-19,21-22,25-27,36H,11-12,14-17H2,1-4H3,(H,32,39)(H,31,34,38)/t21-,22+,25+,26?,27+,45?/m0/s1.

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

bis(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate has a molecular weight of 674.08 g/mol, XLogP of 3.13, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is sourced from PubChem (CID 126493383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).