[(2R,3R,4R,5R)-3-[(2S)-2-aminopropanoyl]oxy-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

C18H26BrClN4O9P+ — CID 126647919

About [(2R,3R,4R,5R)-3-[(2S)-2-aminopropanoyl]oxy-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

[(2R,3R,4R,5R)-3-[(2S)-2-aminopropanoyl]oxy-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (PubChem CID 126647919) has the molecular formula C18H26BrClN4O9P+ and a molecular weight of 588.76 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-[(2S)-2-aminopropanoyl]oxy-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3-[(2S)-2-aminopropanoyl]oxy-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
• PubChem CID: 126647919
• Molecular Formula: C18H26BrClN4O9P+
• Molecular Weight: 588.76 g/mol
• Exact Mass: 587.03
• IUPAC Name: [(2R,3R,4R,5R)-3-[(2S)-2-aminopropanoyl]oxy-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
• 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](C)N
• InChI: InChI=1S/C18H25BrClN4O9P/c1-8(2)31-15(27)10(4)23-34(29)30-7-11-13(33-14(26)9(3)21)18(19,20)16(32-11)24-6-5-12(25)22-17(24)28/h5-6,8-11,13,16H,7,21H2,1-4H3,(H-,22,23,25,28,29)/p+1/t9-,10-,11+,13+,16+,18-/m0/s1
• InChIKey: URTIGBIMNDORKR-PCBOIYSESA-O
• XLogP: 0.63
• TPSA: 181.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-3-[(2S)-2-aminopropanoyl]oxy-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

The IUPAC name of [(2R,3R,4R,5R)-3-[(2S)-2-aminopropanoyl]oxy-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (CID 126647919) is [(2R,3R,4R,5R)-3-[(2S)-2-aminopropanoyl]oxy-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.

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

The canonical SMILES for [(2R,3R,4R,5R)-3-[(2S)-2-aminopropanoyl]oxy-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium 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](C)N.

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

The InChIKey is URTIGBIMNDORKR-PCBOIYSESA-O. The full InChI is InChI=1S/C18H25BrClN4O9P/c1-8(2)31-15(27)10(4)23-34(29)30-7-11-13(33-14(26)9(3)21)18(19,20)16(32-11)24-6-5-12(25)22-17(24)28/h5-6,8-11,13,16H,7,21H2,1-4H3,(H-,22,23,25,28,29)/p+1/t9-,10-,11+,13+,16+,18-/m0/s1.

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

[(2R,3R,4R,5R)-3-[(2S)-2-aminopropanoyl]oxy-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium has a molecular weight of 588.76 g/mol, XLogP of 0.63, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3-[(2S)-2-aminopropanoyl]oxy-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is sourced from PubChem (CID 126647919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).