ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate

C27H44N5O9P — CID 101051021

About ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate

ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate (PubChem CID 101051021) has the molecular formula C27H44N5O9P and a molecular weight of 613.65 g/mol. Its IUPAC name is ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate
• PubChem CID: 101051021
• Molecular Formula: C27H44N5O9P
• Molecular Weight: 613.65 g/mol
• Exact Mass: 613.29
• IUPAC Name: ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate
• SMILES: CCOC(=O)CN(CC(=O)OCC)[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C27H44N5O9P/c1-8-37-24(33)15-30(16-25(34)38-9-2)21-13-23(31-14-20(7)26(35)29-27(31)36)41-22(21)17-40-42(39-12-10-11-28)32(18(3)4)19(5)6/h14,18-19,21-23H,8-10,12-13,15-17H2,1-7H3,(H,29,35,36)/t21-,22+,23+,42?/m0/s1
• InChIKey: DGEUEWKJDQJDMX-ZGAOUVCWSA-N
• XLogP: 2.22
• TPSA: 165.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.65
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate?

The IUPAC name of ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate (CID 101051021) is ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate.

What is the SMILES notation for ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate?

The canonical SMILES for ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate is CCOC(=O)CN(CC(=O)OCC)[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate?

The InChIKey is DGEUEWKJDQJDMX-ZGAOUVCWSA-N. The full InChI is InChI=1S/C27H44N5O9P/c1-8-37-24(33)15-30(16-25(34)38-9-2)21-13-23(31-14-20(7)26(35)29-27(31)36)41-22(21)17-40-42(39-12-10-11-28)32(18(3)4)19(5)6/h14,18-19,21-23H,8-10,12-13,15-17H2,1-7H3,(H,29,35,36)/t21-,22+,23+,42?/m0/s1.

What are the key properties of ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate?

ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate has a molecular weight of 613.65 g/mol, XLogP of 2.22, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 101051021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).