9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-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]-1-(2-hydroxyethyl)purin-6-one

C32H45FN8O11P2S2Si — CID 162693591

About 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-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]-1-(2-hydroxyethyl)purin-6-one

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-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]-1-(2-hydroxyethyl)purin-6-one (PubChem CID 162693591) has the molecular formula C32H45FN8O11P2S2Si and a molecular weight of 890.92 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-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]-1-(2-hydroxyethyl)purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-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]-1-(2-hydroxyethyl)purin-6-one
• PubChem CID: 162693591
• Molecular Formula: C32H45FN8O11P2S2Si
• Molecular Weight: 890.92 g/mol
• Exact Mass: 890.19
• IUPAC Name: 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-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]-1-(2-hydroxyethyl)purin-6-one
• 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(CCO)cnc21
• InChI: InChI=1S/C32H45FN8O11P2S2Si/c1-32(2,3)57(4,5)52-24-19-13-47-53(44,55)50-23-18(48-30(21(23)33)40-11-17-7-6-8-34-26-20(17)27(40)36-14-35-26)12-46-54(45,56)51-25(24)31(49-19)41-16-37-22-28(41)38-15-39(9-10-42)29(22)43/h11,14-16,18-19,21,23-25,30-31,42H,6-10,12-13H2,1-5H3,(H,44,55)(H,45,56)(H,34,35,36)/t18-,19-,21-,23-,24-,25-,30-,31-,53?,54?/m1/s1
• InChIKey: BIFQRAUGTVZYIR-BNPYNQOUSA-N
• XLogP: 3.16
• TPSA: 220.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.92
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-3,12-dihydroxy-3,12-bis(sulfanylidene)-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]-1-(2-hydroxyethyl)purin-6-one?

The IUPAC name of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-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]-1-(2-hydroxyethyl)purin-6-one (CID 162693591) is 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-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]-1-(2-hydroxyethyl)purin-6-one.

What is the SMILES notation for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-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]-1-(2-hydroxyethyl)purin-6-one?

The canonical SMILES for 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-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]-1-(2-hydroxyethyl)purin-6-one 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(CCO)cnc21.

What is the InChIKey of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-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]-1-(2-hydroxyethyl)purin-6-one?

The InChIKey is BIFQRAUGTVZYIR-BNPYNQOUSA-N. The full InChI is InChI=1S/C32H45FN8O11P2S2Si/c1-32(2,3)57(4,5)52-24-19-13-47-53(44,55)50-23-18(48-30(21(23)33)40-11-17-7-6-8-34-26-20(17)27(40)36-14-35-26)12-46-54(45,56)51-25(24)31(49-19)41-16-37-22-28(41)38-15-39(9-10-42)29(22)43/h11,14-16,18-19,21,23-25,30-31,42H,6-10,12-13H2,1-5H3,(H,44,55)(H,45,56)(H,34,35,36)/t18-,19-,21-,23-,24-,25-,30-,31-,53?,54?/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-3,12-dihydroxy-3,12-bis(sulfanylidene)-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]-1-(2-hydroxyethyl)purin-6-one?

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-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]-1-(2-hydroxyethyl)purin-6-one has a molecular weight of 890.92 g/mol, XLogP of 3.16, 6 rotatable bonds, 4 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)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-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]-1-(2-hydroxyethyl)purin-6-one is sourced from PubChem (CID 162693591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).