[4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium

C19H20BrFN3O9P — CID 142701917

About [4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium

[4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium (PubChem CID 142701917) has the molecular formula C19H20BrFN3O9P and a molecular weight of 564.26 g/mol. Its IUPAC name is [4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium.

Molecular Properties

• Compound Name: [4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium
• PubChem CID: 142701917
• Molecular Formula: C19H20BrFN3O9P
• Molecular Weight: 564.26 g/mol
• Exact Mass: 563.01
• IUPAC Name: [4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium
• SMILES: C[C@H](/N=[P+](\[O-])Oc1ccc(Br)cc1OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)C(=O)O
• InChI: InChI=1S/C19H20BrFN3O9P/c1-9(16(27)28)23-34(30)33-11-4-3-10(20)7-12(11)31-8-13-15(26)19(2,21)17(32-13)24-6-5-14(25)22-18(24)29/h3-7,9,13,15,17,26H,8H2,1-2H3,(H,27,28)(H,22,25,29)/t9-,13+,15+,17+,19+/m0/s1
• InChIKey: MMJYEAWFTJGYIG-BOFPGDNLSA-N
• XLogP: 1.07
• TPSA: 175.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.26
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium?

The IUPAC name of [4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium (CID 142701917) is [4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium.

What is the SMILES notation for [4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium?

The canonical SMILES for [4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium is C[C@H](/N=[P+](\[O-])Oc1ccc(Br)cc1OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)C(=O)O.

What is the InChIKey of [4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium?

The InChIKey is MMJYEAWFTJGYIG-BOFPGDNLSA-N. The full InChI is InChI=1S/C19H20BrFN3O9P/c1-9(16(27)28)23-34(30)33-11-4-3-10(20)7-12(11)31-8-13-15(26)19(2,21)17(32-13)24-6-5-14(25)22-18(24)29/h3-7,9,13,15,17,26H,8H2,1-2H3,(H,27,28)(H,22,25,29)/t9-,13+,15+,17+,19+/m0/s1.

What are the key properties of [4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium?

[4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium has a molecular weight of 564.26 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-[(1S)-1-carboxyethyl]imino-oxidophosphanium is sourced from PubChem (CID 142701917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).