1-(2-aminoethyl)-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]purin-6-one;bis(triethylazanium)

C44H76FN11O10P2S2Si — CID 162693732

About 1-(2-aminoethyl)-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]purin-6-one;bis(triethylazanium)

1-(2-aminoethyl)-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]purin-6-one;bis(triethylazanium) (PubChem CID 162693732) has the molecular formula C44H76FN11O10P2S2Si and a molecular weight of 1092.32 g/mol. Its IUPAC name is 1-(2-aminoethyl)-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]purin-6-one;bis(triethylazanium).

Molecular Properties

• Compound Name: 1-(2-aminoethyl)-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]purin-6-one;bis(triethylazanium)
• PubChem CID: 162693732
• Molecular Formula: C44H76FN11O10P2S2Si
• Molecular Weight: 1092.32 g/mol
• Exact Mass: 1091.44
• IUPAC Name: 1-(2-aminoethyl)-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]purin-6-one;bis(triethylazanium)
• 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(CCN)cnc21.CC[NH+](CC)CC.CC[NH+](CC)CC
• InChI: InChI=1S/C32H46FN9O10P2S2Si.2C6H15N/c1-32(2,3)57(4,5)52-24-19-13-47-53(44,55)50-23-18(48-30(21(23)33)41-11-17-7-6-9-35-26-20(17)27(41)37-14-36-26)12-46-54(45,56)51-25(24)31(49-19)42-16-38-22-28(42)39-15-40(10-8-34)29(22)43;2*1-4-7(5-2)6-3/h11,14-16,18-19,21,23-25,30-31H,6-10,12-13,34H2,1-5H3,(H,44,55)(H,45,56)(H,35,36,37);2*4-6H2,1-3H3/t18-,19-,21-,23-,24-,25-,30-,31-,53?,54?;;/m1../s1
• InChIKey: SIAIJEKWXUQHMS-JWBXQCBNSA-N
• XLogP: 2.80
• TPSA: 235.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.32
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 1-(2-aminoethyl)-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]purin-6-one;bis(triethylazanium)?

The IUPAC name of 1-(2-aminoethyl)-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]purin-6-one;bis(triethylazanium) (CID 162693732) is 1-(2-aminoethyl)-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]purin-6-one;bis(triethylazanium).

What is the SMILES notation for 1-(2-aminoethyl)-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]purin-6-one;bis(triethylazanium)?

The canonical SMILES for 1-(2-aminoethyl)-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]purin-6-one;bis(triethylazanium) 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(CCN)cnc21.CC[NH+](CC)CC.CC[NH+](CC)CC.

What is the InChIKey of 1-(2-aminoethyl)-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]purin-6-one;bis(triethylazanium)?

The InChIKey is SIAIJEKWXUQHMS-JWBXQCBNSA-N. The full InChI is InChI=1S/C32H46FN9O10P2S2Si.2C6H15N/c1-32(2,3)57(4,5)52-24-19-13-47-53(44,55)50-23-18(48-30(21(23)33)41-11-17-7-6-9-35-26-20(17)27(41)37-14-36-26)12-46-54(45,56)51-25(24)31(49-19)42-16-38-22-28(42)39-15-40(10-8-34)29(22)43;2*1-4-7(5-2)6-3/h11,14-16,18-19,21,23-25,30-31H,6-10,12-13,34H2,1-5H3,(H,44,55)(H,45,56)(H,35,36,37);2*4-6H2,1-3H3/t18-,19-,21-,23-,24-,25-,30-,31-,53?,54?;;/m1../s1.

What are the key properties of 1-(2-aminoethyl)-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]purin-6-one;bis(triethylazanium)?

1-(2-aminoethyl)-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]purin-6-one;bis(triethylazanium) has a molecular weight of 1092.32 g/mol, XLogP of 2.80, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminoethyl)-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]purin-6-one;bis(triethylazanium) is sourced from PubChem (CID 162693732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).