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-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium)

C44H74FN9O11P2S3Si — CID 156758393

About 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-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium)

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-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium) (PubChem CID 156758393) has the molecular formula C44H74FN9O11P2S3Si and a molecular weight of 1110.36 g/mol. Its IUPAC name is 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-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium).

Molecular Properties

• Compound Name: 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-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium)
• PubChem CID: 156758393
• Molecular Formula: C44H74FN9O11P2S3Si
• Molecular Weight: 1110.36 g/mol
• Exact Mass: 1109.39
• IUPAC Name: 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-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)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)SCCC5)[C@H](F)[C@@H]3OP([O-])(=S)OC[C@H]1O[C@H]2n1cnc2c(=O)n(CCO)cnc21.CC[NH+](CC)CC.CC[NH+](CC)CC
• InChI: InChI=1S/C32H44FN7O11P2S3Si.2C6H15N/c1-32(2,3)57(4,5)51-24-19-13-46-52(43,54)49-23-18(47-30(21(23)33)39-11-17-7-6-10-56-28-20(17)26(39)34-14-35-28)12-45-53(44,55)50-25(24)31(48-19)40-16-36-22-27(40)37-15-38(8-9-41)29(22)42;2*1-4-7(5-2)6-3/h11,14-16,18-19,21,23-25,30-31,41H,6-10,12-13H2,1-5H3,(H,43,54)(H,44,55);2*4-6H2,1-3H3/t18-,19-,21-,23-,24-,25-,30-,31-,52?,53?;;/m1../s1
• InChIKey: IEEZTCGQZZZWES-JTPRLIAXSA-N
• XLogP: 3.51
• TPSA: 217.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.36
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
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 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-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium)?

The IUPAC name of 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-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium) (CID 156758393) is 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-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium).

What is the SMILES notation for 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-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium)?

The canonical SMILES for 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-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)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)SCCC5)[C@H](F)[C@@H]3OP([O-])(=S)OC[C@H]1O[C@H]2n1cnc2c(=O)n(CCO)cnc21.CC[NH+](CC)CC.CC[NH+](CC)CC.

What is the InChIKey of 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-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium)?

The InChIKey is IEEZTCGQZZZWES-JTPRLIAXSA-N. The full InChI is InChI=1S/C32H44FN7O11P2S3Si.2C6H15N/c1-32(2,3)57(4,5)51-24-19-13-46-52(43,54)49-23-18(47-30(21(23)33)39-11-17-7-6-10-56-28-20(17)26(39)34-14-35-28)12-45-53(44,55)50-25(24)31(48-19)40-16-36-22-27(40)37-15-38(8-9-41)29(22)42;2*1-4-7(5-2)6-3/h11,14-16,18-19,21,23-25,30-31,41H,6-10,12-13H2,1-5H3,(H,43,54)(H,44,55);2*4-6H2,1-3H3/t18-,19-,21-,23-,24-,25-,30-,31-,52?,53?;;/m1../s1.

What are the key properties of 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-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium)?

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-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium) has a molecular weight of 1110.36 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium) is sourced from PubChem (CID 156758393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).