[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate

C26H35BrClN4O10P — CID 126629623

About [(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate

[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 126629623) has the molecular formula C26H35BrClN4O10P and a molecular weight of 709.91 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 126629623
• Molecular Formula: C26H35BrClN4O10P
• Molecular Weight: 709.91 g/mol
• Exact Mass: 708.10
• IUPAC Name: [(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C)OC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1OC(=O)[C@@H](N)C(C)C)Oc1ccccc1
• InChI: InChI=1S/C26H35BrClN4O10P/c1-14(2)20(29)23(35)41-21-18(40-24(26(21,27)28)32-12-11-19(33)30-25(32)36)13-38-43(37,42-17-9-7-6-8-10-17)31-16(5)22(34)39-15(3)4/h6-12,14-16,18,20-21,24H,13,29H2,1-5H3,(H,31,37)(H,30,33,36)/t16-,18-,20+,21-,24-,26+,43+/m1/s1
• InChIKey: QDMZZSLYVRFFTC-OWERTVRISA-N
• XLogP: 2.79
• TPSA: 190.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.91
LogP ≤ 5	2.79
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 [(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 126629623) is [(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate is CC(C)OC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1OC(=O)[C@@H](N)C(C)C)Oc1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is QDMZZSLYVRFFTC-OWERTVRISA-N. The full InChI is InChI=1S/C26H35BrClN4O10P/c1-14(2)20(29)23(35)41-21-18(40-24(26(21,27)28)32-12-11-19(33)30-25(32)36)13-38-43(37,42-17-9-7-6-8-10-17)31-16(5)22(34)39-15(3)4/h6-12,14-16,18,20-21,24H,13,29H2,1-5H3,(H,31,37)(H,30,33,36)/t16-,18-,20+,21-,24-,26+,43+/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 709.91 g/mol, XLogP of 2.79, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 126629623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).