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

C26H44N4O9P2 — CID 159138976

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

1-[(2R,3R,4R,5S)-5-[(Z)-2-dimethylphosphoryl-1-methoxyethenyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 159138976) has the molecular formula C26H44N4O9P2 and a molecular weight of 618.61 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S)-5-[(Z)-2-dimethylphosphoryl-1-methoxyethenyl]-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,4R,5S)-5-[(Z)-2-dimethylphosphoryl-1-methoxyethenyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 159138976
• Molecular Formula: C26H44N4O9P2
• Molecular Weight: 618.61 g/mol
• Exact Mass: 618.26
• IUPAC Name: 1-[(2R,3R,4R,5S)-5-[(Z)-2-dimethylphosphoryl-1-methoxyethenyl]-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(=C/P(C)(C)=O)OC)N(C(C)C)C(C)C
• InChI: InChI=1S/C26H44N4O9P2/c1-17(2)30(18(3)4)40(37-12-11-27-6)39-22-21(20(35-8)16-41(9,10)33)38-25(23(22)36-14-13-34-7)29-15-19(5)24(31)28-26(29)32/h15-18,21-23,25H,11-14H2,1-5,7-10H3,(H,28,31,32)/b20-16-/t21-,22-,23-,25-,40?/m1/s1
• InChIKey: FJLIMLRRACMJFF-AMZXZQNJSA-N
• XLogP: 3.55
• TPSA: 134.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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,4R,5S)-5-[(Z)-2-dimethylphosphoryl-1-methoxyethenyl]-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,4R,5S)-5-[(Z)-2-dimethylphosphoryl-1-methoxyethenyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 159138976) is 1-[(2R,3R,4R,5S)-5-[(Z)-2-dimethylphosphoryl-1-methoxyethenyl]-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,4R,5S)-5-[(Z)-2-dimethylphosphoryl-1-methoxyethenyl]-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,4R,5S)-5-[(Z)-2-dimethylphosphoryl-1-methoxyethenyl]-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(=C/P(C)(C)=O)OC)N(C(C)C)C(C)C.

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

The InChIKey is FJLIMLRRACMJFF-AMZXZQNJSA-N. The full InChI is InChI=1S/C26H44N4O9P2/c1-17(2)30(18(3)4)40(37-12-11-27-6)39-22-21(20(35-8)16-41(9,10)33)38-25(23(22)36-14-13-34-7)29-15-19(5)24(31)28-26(29)32/h15-18,21-23,25H,11-14H2,1-5,7-10H3,(H,28,31,32)/b20-16-/t21-,22-,23-,25-,40?/m1/s1.

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

1-[(2R,3R,4R,5S)-5-[(Z)-2-dimethylphosphoryl-1-methoxyethenyl]-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 618.61 g/mol, XLogP of 3.55, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5S)-5-[(Z)-2-dimethylphosphoryl-1-methoxyethenyl]-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 159138976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).