N-[1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tris(tritiooxymethane)

C88H121N22O21P3 — CID 159417514

About N-[1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tris(tritiooxymethane)

N-[1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tris(tritiooxymethane) (PubChem CID 159417514) has the molecular formula C88H121N22O21P3 and a molecular weight of 1925.03 g/mol. Its IUPAC name is N-[1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tris(tritiooxymethane).

Molecular Properties

• Compound Name: N-[1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tris(tritiooxymethane)
• PubChem CID: 159417514
• Molecular Formula: C88H121N22O21P3
• Molecular Weight: 1925.03 g/mol
• Exact Mass: 1923.87
• IUPAC Name: N-[1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tris(tritiooxymethane)
• SMILES: [2H]C[C@@]12O[C@@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)[C@@H]([C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C)N(C)C2=O.[2H]C[C@@]12O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)[C@@H]([C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C)N(C)C2=O.[2H]C[C@@]12O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]([C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C)N(C)C2=O.[3H]OC.[3H]OC.[3H]OC
• InChI: InChI=1S/C29H37N8O7P.C28H35N8O5P.C28H37N6O6P.3CH4O/c1-17(2)37(18(3)4)45(42-14-13-30-6)44-23-22-26(43-29(23,5)27(40)35(22)7)36-16-31-21-24(36)33-28(34-25(21)39)32-20(38)15-41-19-11-9-8-10-12-19;1-17(2)36(18(3)4)42(39-14-13-29-6)41-22-21-26(40-28(22,5)27(38)34(21)7)35-16-32-20-23(30-15-31-24(20)35)33-25(37)19-11-9-8-10-12-19;1-17(2)34(18(3)4)41(38-15-14-29-7)40-22-21-25(39-28(22,6)26(36)32(21)8)33-16-19(5)23(31-27(33)37)30-24(35)20-12-10-9-11-13-20;3*1-2/h8-12,16-18,22-23,26H,13-15H2,1-5,7H3,(H2,32,33,34,38,39);8-12,15-18,21-22,26H,13-14H2,1-5,7H3,(H,30,31,33,37);9-13,16-18,21-22,25H,14-15H2,1-6,8H3,(H,30,31,35,37);3*2H,1H3/t22-,23+,26-,29-,45?;21-,22+,26-,28-,42?;21-,22+,25-,28-,41?;;;/m111.../s1/i2*5D;6D;3*2T
• InChIKey: LPIOUHAPIXASBS-KEJGUMHRSA-N
• XLogP: 9.23
• TPSA: 466.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 38
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1925.03
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

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 N-[1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tris(tritiooxymethane)?

The IUPAC name of N-[1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tris(tritiooxymethane) (CID 159417514) is N-[1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tris(tritiooxymethane).

What is the SMILES notation for N-[1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tris(tritiooxymethane)?

The canonical SMILES for N-[1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tris(tritiooxymethane) is [2H]C[C@@]12O[C@@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)[C@@H]([C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C)N(C)C2=O.[2H]C[C@@]12O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)[C@@H]([C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C)N(C)C2=O.[2H]C[C@@]12O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]([C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C)N(C)C2=O.[3H]OC.[3H]OC.[3H]OC.

What is the InChIKey of N-[1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tris(tritiooxymethane)?

The InChIKey is LPIOUHAPIXASBS-KEJGUMHRSA-N. The full InChI is InChI=1S/C29H37N8O7P.C28H35N8O5P.C28H37N6O6P.3CH4O/c1-17(2)37(18(3)4)45(42-14-13-30-6)44-23-22-26(43-29(23,5)27(40)35(22)7)36-16-31-21-24(36)33-28(34-25(21)39)32-20(38)15-41-19-11-9-8-10-12-19;1-17(2)36(18(3)4)42(39-14-13-29-6)41-22-21-26(40-28(22,5)27(38)34(21)7)35-16-32-20-23(30-15-31-24(20)35)33-25(37)19-11-9-8-10-12-19;1-17(2)34(18(3)4)41(38-15-14-29-7)40-22-21-25(39-28(22,6)26(36)32(21)8)33-16-19(5)23(31-27(33)37)30-24(35)20-12-10-9-11-13-20;3*1-2/h8-12,16-18,22-23,26H,13-15H2,1-5,7H3,(H2,32,33,34,38,39);8-12,15-18,21-22,26H,13-14H2,1-5,7H3,(H,30,31,33,37);9-13,16-18,21-22,25H,14-15H2,1-6,8H3,(H,30,31,35,37);3*2H,1H3/t22-,23+,26-,29-,45?;21-,22+,26-,28-,42?;21-,22+,25-,28-,41?;;;/m111.../s1/i2*5D;6D;3*2T.

What are the key properties of N-[1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tris(tritiooxymethane)?

N-[1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tris(tritiooxymethane) has a molecular weight of 1925.03 g/mol, XLogP of 9.23, 38 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide;N-[9-[(1R,3R,4R,7S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-methyl-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;tris(tritiooxymethane) is sourced from PubChem (CID 159417514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).