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-methylpropanamide

C25H37N8O6P — CID 162781864

About 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-methylpropanamide

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-methylpropanamide (PubChem CID 162781864) has the molecular formula C25H37N8O6P and a molecular weight of 577.60 g/mol. Its IUPAC name is 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-methylpropanamide.

Molecular Properties

• Compound Name: 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-methylpropanamide
• PubChem CID: 162781864
• Molecular Formula: C25H37N8O6P
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.26
• IUPAC Name: 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-methylpropanamide
• SMILES: [2H]C[C@@]12O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H]([C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C)N(C)C2=O
• InChI: InChI=1S/C25H37N8O6P/c1-13(2)20(34)29-24-28-19-16(21(35)30-24)27-12-32(19)22-17-18(25(7,38-22)23(36)31(17)9)39-40(37-11-10-26-8)33(14(3)4)15(5)6/h12-15,17-18,22H,10-11H2,1-7,9H3,(H2,28,29,30,34,35)/t17-,18+,22-,25-,40?/m1/s1/i7D
• InChIKey: DPGGYNBISHDASB-LIRBRRSUSA-N
• XLogP: 2.51
• TPSA: 148.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
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 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-methylpropanamide?

The IUPAC name of 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-methylpropanamide (CID 162781864) is 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-methylpropanamide.

What is the SMILES notation for 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-methylpropanamide?

The canonical SMILES for 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-methylpropanamide is [2H]C[C@@]12O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H]([C@@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C)N(C)C2=O.

What is the InChIKey of 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-methylpropanamide?

The InChIKey is DPGGYNBISHDASB-LIRBRRSUSA-N. The full InChI is InChI=1S/C25H37N8O6P/c1-13(2)20(34)29-24-28-19-16(21(35)30-24)27-12-32(19)22-17-18(25(7,38-22)23(36)31(17)9)39-40(37-11-10-26-8)33(14(3)4)15(5)6/h12-15,17-18,22H,10-11H2,1-7,9H3,(H2,28,29,30,34,35)/t17-,18+,22-,25-,40?/m1/s1/i7D.

What are the key properties of 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-methylpropanamide?

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-methylpropanamide has a molecular weight of 577.60 g/mol, XLogP of 2.51, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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-methylpropanamide is sourced from PubChem (CID 162781864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).