9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine

C37H58N8O11P2S2Si2 — CID 156899850

About 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine (PubChem CID 156899850) has the molecular formula C37H58N8O11P2S2Si2 and a molecular weight of 973.17 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
• PubChem CID: 156899850
• Molecular Formula: C37H58N8O11P2S2Si2
• Molecular Weight: 973.17 g/mol
• Exact Mass: 972.27
• IUPAC Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
• SMILES: C[C@H]1CCc2cn([C@@H]3O[C@@H]4COP(=O)(S)O[C@@H]5[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(O)(=S)O[C@H]4[C@H]3O[Si](C)(C)C(C)(C)C)O[C@H]5n3cnc4c(N)ncnc43)c3ncnc(c23)O1
• InChI: InChI=1S/C37H58N8O11P2S2Si2/c1-20-12-13-21-14-44(31-24(21)33(50-20)42-18-40-31)35-29(56-62(10,11)37(5,6)7)26-22(51-35)15-48-58(47,60)54-28-27(55-61(8,9)36(2,3)4)23(16-49-57(46,59)53-26)52-34(28)45-19-43-25-30(38)39-17-41-32(25)45/h14,17-20,22-23,26-29,34-35H,12-13,15-16H2,1-11H3,(H,46,59)(H,47,60)(H2,38,39,41)/t20-,22+,23+,26+,27+,28+,29+,34+,35+,57?,58?/m0/s1
• InChIKey: ZZYHCLQORKMCOX-XDVRTWGQSA-N
• XLogP: 7.21
• TPSA: 220.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.17
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine?

The IUPAC name of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine (CID 156899850) is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine.

What is the SMILES notation for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine?

The canonical SMILES for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine is C[C@H]1CCc2cn([C@@H]3O[C@@H]4COP(=O)(S)O[C@@H]5[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(O)(=S)O[C@H]4[C@H]3O[Si](C)(C)C(C)(C)C)O[C@H]5n3cnc4c(N)ncnc43)c3ncnc(c23)O1.

What is the InChIKey of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine?

The InChIKey is ZZYHCLQORKMCOX-XDVRTWGQSA-N. The full InChI is InChI=1S/C37H58N8O11P2S2Si2/c1-20-12-13-21-14-44(31-24(21)33(50-20)42-18-40-31)35-29(56-62(10,11)37(5,6)7)26-22(51-35)15-48-58(47,60)54-28-27(55-61(8,9)36(2,3)4)23(16-49-57(46,59)53-26)52-34(28)45-19-43-25-30(38)39-17-41-32(25)45/h14,17-20,22-23,26-29,34-35H,12-13,15-16H2,1-11H3,(H,46,59)(H,47,60)(H2,38,39,41)/t20-,22+,23+,26+,27+,28+,29+,34+,35+,57?,58?/m0/s1.

What are the key properties of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine?

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine has a molecular weight of 973.17 g/mol, XLogP of 7.21, 6 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine is sourced from PubChem (CID 156899850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).