N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C25H38N7O6P — CID 155054058

About N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 155054058) has the molecular formula C25H38N7O6P and a molecular weight of 563.60 g/mol. Its IUPAC name is N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 155054058
• Molecular Formula: C25H38N7O6P
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.26
• IUPAC Name: N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@]3(COP(OCCC#N)N(C(C)C)C(C)C)CCO[C@@H]2C3)c(=O)[nH]1
• InChI: InChI=1S/C25H38N7O6P/c1-15(2)21(33)29-24-28-20-19(22(34)30-24)27-14-31(20)23-18-12-25(38-23,8-11-35-18)13-37-39(36-10-7-9-26)32(16(3)4)17(5)6/h14-18,23H,7-8,10-13H2,1-6H3,(H2,28,29,30,33,34)/t18-,23-,25+,39?/m1/s1
• InChIKey: YCBGBMBTACBOEF-BAHNSDQBSA-N
• XLogP: 3.45
• TPSA: 156.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 155054058) is N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@]3(COP(OCCC#N)N(C(C)C)C(C)C)CCO[C@@H]2C3)c(=O)[nH]1.

What is the InChIKey of N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is YCBGBMBTACBOEF-BAHNSDQBSA-N. The full InChI is InChI=1S/C25H38N7O6P/c1-15(2)21(33)29-24-28-20-19(22(34)30-24)27-14-31(20)23-18-12-25(38-23,8-11-35-18)13-37-39(36-10-7-9-26)32(16(3)4)17(5)6/h14-18,23H,7-8,10-13H2,1-6H3,(H2,28,29,30,33,34)/t18-,23-,25+,39?/m1/s1.

What are the key properties of N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 563.60 g/mol, XLogP of 3.45, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,5S,7R)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 155054058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).