1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C25H44N4O8P2 — CID 158698712

About 1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 158698712) has the molecular formula C25H44N4O8P2 and a molecular weight of 590.60 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 158698712
• Molecular Formula: C25H44N4O8P2
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.26
• IUPAC Name: 1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: [C-]#[N+]CCOP(O[C@H]1[C@@H](OCCOC)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1[C@H](C)P(C)(C)=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C25H44N4O8P2/c1-16(2)29(17(3)4)38(35-12-11-26-7)37-21-20(19(6)39(9,10)32)36-24(22(21)34-14-13-33-8)28-15-18(5)23(30)27-25(28)31/h15-17,19-22,24H,11-14H2,1-6,8-10H3,(H,27,30,31)/t19-,20+,21+,22+,24+,38?/m0/s1
• InChIKey: JLQOWAQNONBVSP-JUMCFNRPSA-N
• XLogP: 3.45
• TPSA: 125.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 158698712) is 1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is [C-]#[N+]CCOP(O[C@H]1[C@@H](OCCOC)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1[C@H](C)P(C)(C)=O)N(C(C)C)C(C)C.

What is the InChIKey of 1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is JLQOWAQNONBVSP-JUMCFNRPSA-N. The full InChI is InChI=1S/C25H44N4O8P2/c1-16(2)29(17(3)4)38(35-12-11-26-7)37-21-20(19(6)39(9,10)32)36-24(22(21)34-14-13-33-8)28-15-18(5)23(30)27-25(28)31/h15-17,19-22,24H,11-14H2,1-6,8-10H3,(H,27,30,31)/t19-,20+,21+,22+,24+,38?/m0/s1.

What are the key properties of 1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 590.60 g/mol, XLogP of 3.45, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 158698712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).