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

C33H46N3O14P — CID 132579083

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

bis(3-methylbutyl) (2S)-2-[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (PubChem CID 132579083) has the molecular formula C33H46N3O14P and a molecular weight of 739.71 g/mol. Its IUPAC name is bis(3-methylbutyl) (2S)-2-[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.

Molecular Properties

• Compound Name: bis(3-methylbutyl) (2S)-2-[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
• PubChem CID: 132579083
• Molecular Formula: C33H46N3O14P
• Molecular Weight: 739.71 g/mol
• Exact Mass: 739.27
• IUPAC Name: bis(3-methylbutyl) (2S)-2-[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COP(=O)(N[C@@H](CC(=O)OCCC(C)C)C(=O)OCCC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C33H46N3O14P/c1-20(2)13-16-44-28(40)18-25(32(41)45-17-14-21(3)4)35-51(43,50-24-10-8-7-9-11-24)46-19-26-29(47-22(5)37)30(48-23(6)38)31(49-26)36-15-12-27(39)34-33(36)42/h7-12,15,20-21,25-26,29-31H,13-14,16-19H2,1-6H3,(H,35,43)(H,34,39,42)/t25-,26+,29+,30+,31+,51?/m0/s1
• InChIKey: ZIHGZOYZKRNYPF-URSYGQDGSA-N
• XLogP: 3.03
• TPSA: 216.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.71
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of bis(3-methylbutyl) (2S)-2-[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (CID 132579083) is bis(3-methylbutyl) (2S)-2-[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.

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

The canonical SMILES for bis(3-methylbutyl) (2S)-2-[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COP(=O)(N[C@@H](CC(=O)OCCC(C)C)C(=O)OCCC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.

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

The InChIKey is ZIHGZOYZKRNYPF-URSYGQDGSA-N. The full InChI is InChI=1S/C33H46N3O14P/c1-20(2)13-16-44-28(40)18-25(32(41)45-17-14-21(3)4)35-51(43,50-24-10-8-7-9-11-24)46-19-26-29(47-22(5)37)30(48-23(6)38)31(49-26)36-15-12-27(39)34-33(36)42/h7-12,15,20-21,25-26,29-31H,13-14,16-19H2,1-6H3,(H,35,43)(H,34,39,42)/t25-,26+,29+,30+,31+,51?/m0/s1.

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

bis(3-methylbutyl) (2S)-2-[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate has a molecular weight of 739.71 g/mol, XLogP of 3.03, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-methylbutyl) (2S)-2-[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is sourced from PubChem (CID 132579083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).