ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate

C39H44N3O11PS — CID 118983438

About ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate

ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate (PubChem CID 118983438) has the molecular formula C39H44N3O11PS and a molecular weight of 793.83 g/mol. Its IUPAC name is ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate
• PubChem CID: 118983438
• Molecular Formula: C39H44N3O11PS
• Molecular Weight: 793.83 g/mol
• Exact Mass: 793.24
• IUPAC Name: ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate
• SMILES: CCOC(=O)C(C)(C)C(=O)SCCOP1(=O)OC[C@H]2O[C@@H](n3ccc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc3=O)[C@](C)(O)[C@@H]2O1
• InChI: InChI=1S/C39H44N3O11PS/c1-6-49-34(43)37(2,3)35(44)55-24-23-50-54(47)51-25-30-32(53-54)38(4,46)33(52-30)42-22-21-31(40-36(42)45)41-39(26-13-9-7-10-14-26,27-15-11-8-12-16-27)28-17-19-29(48-5)20-18-28/h7-22,30,32-33,46H,6,23-25H2,1-5H3,(H,40,41,45)/t30-,32-,33-,38-,54?/m1/s1
• InChIKey: CZCNZRJLXKDPFP-UNCGDVNYSA-N
• XLogP: 5.69
• TPSA: 173.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.83
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate?

The IUPAC name of ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate (CID 118983438) is ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate.

What is the SMILES notation for ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate?

The canonical SMILES for ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate is CCOC(=O)C(C)(C)C(=O)SCCOP1(=O)OC[C@H]2O[C@@H](n3ccc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc3=O)[C@](C)(O)[C@@H]2O1.

What is the InChIKey of ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate?

The InChIKey is CZCNZRJLXKDPFP-UNCGDVNYSA-N. The full InChI is InChI=1S/C39H44N3O11PS/c1-6-49-34(43)37(2,3)35(44)55-24-23-50-54(47)51-25-30-32(53-54)38(4,46)33(52-30)42-22-21-31(40-36(42)45)41-39(26-13-9-7-10-14-26,27-15-11-8-12-16-27)28-17-19-29(48-5)20-18-28/h7-22,30,32-33,46H,6,23-25H2,1-5H3,(H,40,41,45)/t30-,32-,33-,38-,54?/m1/s1.

What are the key properties of ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate?

ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate has a molecular weight of 793.83 g/mol, XLogP of 5.69, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[[(4aR,6R,7R,7aR)-7-hydroxy-6-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethylsulfanyl]-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 118983438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).