9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine

C23H34FN5O9P2S2Si — CID 160567397

About 9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine

9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine (PubChem CID 160567397) has the molecular formula C23H34FN5O9P2S2Si and a molecular weight of 697.72 g/mol. Its IUPAC name is 9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine
• PubChem CID: 160567397
• Molecular Formula: C23H34FN5O9P2S2Si
• Molecular Weight: 697.72 g/mol
• Exact Mass: 697.10
• IUPAC Name: 9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine
• SMILES: C#C[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H34FN5O9P2S2Si/c1-7-12-18-19(38-43(5,6)23(2,3)4)14(34-12)9-33-39(30,41)36-17-13(8-32-40(31,42)37-18)35-22(15(17)24)29-11-28-16-20(25)26-10-27-21(16)29/h1,10-15,17-19,22H,8-9H2,2-6H3,(H,30,41)(H,31,42)(H2,25,26,27)/t12-,13+,14+,15+,17+,18-,19+,22+,39?,40?/m0/s1
• InChIKey: RACILEXVWNZMSY-CZTGFIHGSA-N
• XLogP: 3.51
• TPSA: 171.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.72
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine?

The IUPAC name of 9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine (CID 160567397) is 9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine.

What is the SMILES notation for 9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine?

The canonical SMILES for 9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine is C#C[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine?

The InChIKey is RACILEXVWNZMSY-CZTGFIHGSA-N. The full InChI is InChI=1S/C23H34FN5O9P2S2Si/c1-7-12-18-19(38-43(5,6)23(2,3)4)14(34-12)9-33-39(30,41)36-17-13(8-32-40(31,42)37-18)35-22(15(17)24)29-11-28-16-20(25)26-10-27-21(16)29/h1,10-15,17-19,22H,8-9H2,2-6H3,(H,30,41)(H,31,42)(H2,25,26,27)/t12-,13+,14+,15+,17+,18-,19+,22+,39?,40?/m0/s1.

What are the key properties of 9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine?

9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine has a molecular weight of 697.72 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-17-ethynyl-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-amine is sourced from PubChem (CID 160567397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).