1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

C21H33N4O6PS — CID 140638407

About 1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 140638407) has the molecular formula C21H33N4O6PS and a molecular weight of 501.56 g/mol. Its IUPAC name is 1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 140638407
• Molecular Formula: C21H33N4O6PS
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.19
• IUPAC Name: 1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
• SMILES: [2H][C@@H](C)[C@@]12CS(=O)[C@@H]([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C
• InChI: InChI=1S/C21H33N4O6PS/c1-8-21-12-33(28)16(19(30-21)24-11-15(6)18(26)23-20(24)27)17(21)31-32(29-10-9-22-7)25(13(2)3)14(4)5/h11,13-14,16-17,19H,8-10,12H2,1-6H3,(H,23,26,27)/t16-,17+,19-,21+,32?,33?/m1/s1/i8D/t8-,16+,17-,19+,21-,32?,33?/m0
• InChIKey: LUXXYTAIKRONJF-YBWYKZIUSA-N
• XLogP: 2.32
• TPSA: 107.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (CID 140638407) is 1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is [2H][C@@H](C)[C@@]12CS(=O)[C@@H]([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@@H]2OP(OCC[N+]#[C-])N(C(C)C)C(C)C.

What is the InChIKey of 1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is LUXXYTAIKRONJF-YBWYKZIUSA-N. The full InChI is InChI=1S/C21H33N4O6PS/c1-8-21-12-33(28)16(19(30-21)24-11-15(6)18(26)23-20(24)27)17(21)31-32(29-10-9-22-7)25(13(2)3)14(4)5/h11,13-14,16-17,19H,8-10,12H2,1-6H3,(H,23,26,27)/t16-,17+,19-,21+,32?,33?/m1/s1/i8D/t8-,16+,17-,19+,21-,32?,33?/m0.

What are the key properties of 1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 501.56 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 140638407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).