bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate

C53H93FN12O14P2S2Si2 — CID 162693724

About bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate

bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate (PubChem CID 162693724) has the molecular formula C53H93FN12O14P2S2Si2 and a molecular weight of 1323.65 g/mol. Its IUPAC name is bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate
• PubChem CID: 162693724
• Molecular Formula: C53H93FN12O14P2S2Si2
• Molecular Weight: 1323.65 g/mol
• Exact Mass: 1322.54
• IUPAC Name: bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)([S-])OC[C@H]3O[C@@H](n4cc5c6c(ncnc64)NCCC5)[C@H](F)[C@@H]3OP([O-])(=S)OC[C@H]1O[C@H]2n1cnc2c(=O)n(CCOCNC(=O)CNC(=O)OCC[Si](C)(C)C)cnc21.CC[NH+](CC)CC.CC[NH+](CC)CC
• InChI: InChI=1S/C41H63FN10O14P2S2Si2.2C6H15N/c1-41(2,3)72(7,8)66-32-26-19-61-67(56,69)64-31-25(62-38(29(31)42)51-17-24-10-9-11-43-34-28(24)35(51)46-20-45-34)18-60-68(57,70)65-33(32)39(63-26)52-22-47-30-36(52)48-21-50(37(30)54)12-13-58-23-49-27(53)16-44-40(55)59-14-15-71(4,5)6;2*1-4-7(5-2)6-3/h17,20-22,25-26,29,31-33,38-39H,9-16,18-19,23H2,1-8H3,(H,44,55)(H,49,53)(H,56,69)(H,57,70)(H,43,45,46);2*4-6H2,1-3H3/t25-,26-,29-,31-,32-,33-,38-,39-,67?,68?;;/m1../s1
• InChIKey: KSARBNXUNQWMRX-ZHUQUXKUSA-N
• XLogP: 3.99
• TPSA: 285.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate?

The IUPAC name of bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate (CID 162693724) is bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate?

The canonical SMILES for bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate is CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)([S-])OC[C@H]3O[C@@H](n4cc5c6c(ncnc64)NCCC5)[C@H](F)[C@@H]3OP([O-])(=S)OC[C@H]1O[C@H]2n1cnc2c(=O)n(CCOCNC(=O)CNC(=O)OCC[Si](C)(C)C)cnc21.CC[NH+](CC)CC.CC[NH+](CC)CC.

What is the InChIKey of bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate?

The InChIKey is KSARBNXUNQWMRX-ZHUQUXKUSA-N. The full InChI is InChI=1S/C41H63FN10O14P2S2Si2.2C6H15N/c1-41(2,3)72(7,8)66-32-26-19-61-67(56,69)64-31-25(62-38(29(31)42)51-17-24-10-9-11-43-34-28(24)35(51)46-20-45-34)18-60-68(57,70)65-33(32)39(63-26)52-22-47-30-36(52)48-21-50(37(30)54)12-13-58-23-49-27(53)16-44-40(55)59-14-15-71(4,5)6;2*1-4-7(5-2)6-3/h17,20-22,25-26,29,31-33,38-39H,9-16,18-19,23H2,1-8H3,(H,44,55)(H,49,53)(H,56,69)(H,57,70)(H,43,45,46);2*4-6H2,1-3H3/t25-,26-,29-,31-,32-,33-,38-,39-,67?,68?;;/m1../s1.

What are the key properties of bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate?

bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate has a molecular weight of 1323.65 g/mol, XLogP of 3.99, 20 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 162693724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).