1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate

C27H41N4O9P — CID 59685276

About 1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate

1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate (PubChem CID 59685276) has the molecular formula C27H41N4O9P and a molecular weight of 596.62 g/mol. Its IUPAC name is 1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate.

Molecular Properties

• Compound Name: 1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate
• PubChem CID: 59685276
• Molecular Formula: C27H41N4O9P
• Molecular Weight: 596.62 g/mol
• Exact Mass: 596.26
• IUPAC Name: 1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate
• SMILES: Cc1cn([C@H]2CC(OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(=O)C(=O)OC3CCCCC3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C27H41N4O9P/c1-17(2)31(18(3)4)41(37-13-9-12-28)40-21-14-23(30-15-19(5)24(32)29-27(30)35)39-22(21)16-36-25(33)26(34)38-20-10-7-6-8-11-20/h15,17-18,20-23H,6-11,13-14,16H2,1-5H3,(H,29,32,35)/t21?,22-,23-,41?/m1/s1
• InChIKey: IVPOIAIHSNGSMM-LSJCOIQESA-N
• XLogP: 3.21
• TPSA: 162.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.62
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate?

The IUPAC name of 1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate (CID 59685276) is 1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate.

What is the SMILES notation for 1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate?

The canonical SMILES for 1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate is Cc1cn([C@H]2CC(OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(=O)C(=O)OC3CCCCC3)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate?

The InChIKey is IVPOIAIHSNGSMM-LSJCOIQESA-N. The full InChI is InChI=1S/C27H41N4O9P/c1-17(2)31(18(3)4)41(37-13-9-12-28)40-21-14-23(30-15-19(5)24(32)29-27(30)35)39-22(21)16-36-25(33)26(34)38-20-10-7-6-8-11-20/h15,17-18,20-23H,6-11,13-14,16H2,1-5H3,(H,29,32,35)/t21?,22-,23-,41?/m1/s1.

What are the key properties of 1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate?

1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate has a molecular weight of 596.62 g/mol, XLogP of 3.21, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-cyclohexyl oxalate is sourced from PubChem (CID 59685276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).