2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate

C25H39N7O6P- — CID 163652841

About 2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate

2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate (PubChem CID 163652841) has the molecular formula C25H39N7O6P- and a molecular weight of 564.60 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate
• PubChem CID: 163652841
• Molecular Formula: C25H39N7O6P-
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.27
• IUPAC Name: 2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2C2CC[C@@](CC[O-])(COP(OCCC#N)N(C(C)C)C(C)C)O2)c(=O)[nH]1
• InChI: InChI=1S/C25H39N7O6P/c1-16(2)22(34)29-24-28-21-20(23(35)30-24)27-15-31(21)19-8-9-25(38-19,10-12-33)14-37-39(36-13-7-11-26)32(17(3)4)18(5)6/h15-19H,7-10,12-14H2,1-6H3,(H2,28,29,30,34,35)/q-1/t19?,25-,39?/m1/s1
• InChIKey: INRRFJOJTSYXFF-CADBSQJCSA-N
• XLogP: 2.80
• TPSA: 170.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	2.80
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 2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate?

The IUPAC name of 2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate (CID 163652841) is 2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate.

What is the SMILES notation for 2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate?

The canonical SMILES for 2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate is CC(C)C(=O)Nc1nc2c(ncn2C2CC[C@@](CC[O-])(COP(OCCC#N)N(C(C)C)C(C)C)O2)c(=O)[nH]1.

What is the InChIKey of 2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate?

The InChIKey is INRRFJOJTSYXFF-CADBSQJCSA-N. The full InChI is InChI=1S/C25H39N7O6P/c1-16(2)22(34)29-24-28-21-20(23(35)30-24)27-15-31(21)19-8-9-25(38-19,10-12-33)14-37-39(36-13-7-11-26)32(17(3)4)18(5)6/h15-19H,7-10,12-14H2,1-6H3,(H2,28,29,30,34,35)/q-1/t19?,25-,39?/m1/s1.

What are the key properties of 2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate?

2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate has a molecular weight of 564.60 g/mol, XLogP of 2.80, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]ethanolate is sourced from PubChem (CID 163652841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).