1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

C24H36N7O6P — CID 165057109

About 1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 165057109) has the molecular formula C24H36N7O6P and a molecular weight of 549.57 g/mol. Its IUPAC name is 1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 165057109
• Molecular Formula: C24H36N7O6P
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.25
• IUPAC Name: 1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
• SMILES: [C-]#[N+]CCOP(O[C@H]1[C@@H]2[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@]1(CC)CN2c1noc(C)n1)N(C(C)C)C(C)C
• InChI: InChI=1S/C24H36N7O6P/c1-9-24-13-30(22-26-17(7)36-28-22)18(21(35-24)29-12-16(6)20(32)27-23(29)33)19(24)37-38(34-11-10-25-8)31(14(2)3)15(4)5/h12,14-15,18-19,21H,9-11,13H2,1-7H3,(H,27,32,33)/t18-,19+,21-,24+,38?/m1/s1
• InChIKey: FMULGALSRWSWDI-YEHWPGKNSA-N
• XLogP: 2.77
• TPSA: 132.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (CID 165057109) is 1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is [C-]#[N+]CCOP(O[C@H]1[C@@H]2[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@]1(CC)CN2c1noc(C)n1)N(C(C)C)C(C)C.

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

The InChIKey is FMULGALSRWSWDI-YEHWPGKNSA-N. The full InChI is InChI=1S/C24H36N7O6P/c1-9-24-13-30(22-26-17(7)36-28-22)18(21(35-24)29-12-16(6)20(32)27-23(29)33)19(24)37-38(34-11-10-25-8)31(14(2)3)15(4)5/h12,14-15,18-19,21H,9-11,13H2,1-7H3,(H,27,32,33)/t18-,19+,21-,24+,38?/m1/s1.

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

1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 549.57 g/mol, XLogP of 2.77, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 165057109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).