ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylacetate;ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate

C70H110Cl2N8O23P2Si — CID 167698595

About ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylacetate;ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate

ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylacetate;ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate (PubChem CID 167698595) has the molecular formula C70H110Cl2N8O23P2Si and a molecular weight of 1592.62 g/mol. Its IUPAC name is ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylacetate;ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylacetate;ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate
• PubChem CID: 167698595
• Molecular Formula: C70H110Cl2N8O23P2Si
• Molecular Weight: 1592.62 g/mol
• Exact Mass: 1590.63
• IUPAC Name: ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylacetate;ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate
• SMILES: CCOC(=O)C(COCC[Si](C)(C)C)(OC[C@H]1O[C@H](c2ccc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nn23)[C@@H]2OC(C)(C)O[C@@H]21)P(=O)(OCC)OCC.CCOC(=O)C(OC[C@H]1O[C@H](c2ccc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nn23)[C@@H]2OC(C)(C)O[C@@H]21)P(=O)(OCC)OCC
• InChI: InChI=1S/C38H62ClN4O12PSi.C32H48ClN4O11P/c1-12-48-33(44)38(24-47-21-22-57(9,10)11,56(46,50-13-2)51-14-3)49-23-28-30-31(54-37(7,8)53-30)29(52-28)26-19-20-27-32(40-34(39)41-43(26)27)42(25-17-15-16-18-25)35(45)55-36(4,5)6;1-9-41-27(38)28(49(40,43-10-2)44-11-3)42-18-22-24-25(47-32(7,8)46-24)23(45-22)20-16-17-21-26(34-29(33)35-37(20)21)36(19-14-12-13-15-19)30(39)48-31(4,5)6/h19-20,25,28-31H,12-18,21-24H2,1-11H3;16-17,19,22-25,28H,9-15,18H2,1-8H3/t28-,29-,30-,31+,38?;22-,23-,24-,25+,28?/m11/s1
• InChIKey: YAMFPPMWRNKEPL-PTJJFBFASA-N
• XLogP: 14.12
• TPSA: 326.19 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1592.62
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylacetate;ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate?

The IUPAC name of ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylacetate;ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate (CID 167698595) is ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylacetate;ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate.

What is the SMILES notation for ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylacetate;ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate?

The canonical SMILES for ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylacetate;ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate is CCOC(=O)C(COCC[Si](C)(C)C)(OC[C@H]1O[C@H](c2ccc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nn23)[C@@H]2OC(C)(C)O[C@@H]21)P(=O)(OCC)OCC.CCOC(=O)C(OC[C@H]1O[C@H](c2ccc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nn23)[C@@H]2OC(C)(C)O[C@@H]21)P(=O)(OCC)OCC.

What is the InChIKey of ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylacetate;ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate?

The InChIKey is YAMFPPMWRNKEPL-PTJJFBFASA-N. The full InChI is InChI=1S/C38H62ClN4O12PSi.C32H48ClN4O11P/c1-12-48-33(44)38(24-47-21-22-57(9,10)11,56(46,50-13-2)51-14-3)49-23-28-30-31(54-37(7,8)53-30)29(52-28)26-19-20-27-32(40-34(39)41-43(26)27)42(25-17-15-16-18-25)35(45)55-36(4,5)6;1-9-41-27(38)28(49(40,43-10-2)44-11-3)42-18-22-24-25(47-32(7,8)46-24)23(45-22)20-16-17-21-26(34-29(33)35-37(20)21)36(19-14-12-13-15-19)30(39)48-31(4,5)6/h19-20,25,28-31H,12-18,21-24H2,1-11H3;16-17,19,22-25,28H,9-15,18H2,1-8H3/t28-,29-,30-,31+,38?;22-,23-,24-,25+,28?/m11/s1.

What are the key properties of ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylacetate;ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate?

ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylacetate;ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate has a molecular weight of 1592.62 g/mol, XLogP of 14.12, 31 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylacetate;ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate is sourced from PubChem (CID 167698595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).