N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide

C50H74FN9O15P2SSi3 — CID 153406559

About N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide

N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 153406559) has the molecular formula C50H74FN9O15P2SSi3 and a molecular weight of 1238.46 g/mol. Its IUPAC name is N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
• PubChem CID: 153406559
• Molecular Formula: C50H74FN9O15P2SSi3
• Molecular Weight: 1238.46 g/mol
• Exact Mass: 1237.38
• IUPAC Name: N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
• SMILES: CC(C)[Si](O)(O[Si](O[C@H]1[C@H]2OP(=O)(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3OP(O)(=S)OC[C@H]1O[C@H]2n1cc(F)c2c(=O)n(C)cnc21)(C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C50H74FN9O15P2SSi3/c1-29(2)80(65,30(3)4)75-81(31(5)6,32(7)8)74-40-36-25-68-77(64,78)72-39-35(24-67-76(63,66-22-18-21-52)71-41(40)48(70-36)59-23-34(51)37-44(59)56-27-58(12)47(37)62)69-49(42(39)73-79(13,14)50(9,10)11)60-28-55-38-43(53-26-54-45(38)60)57-46(61)33-19-16-15-17-20-33/h15-17,19-20,23,26-32,35-36,39-42,48-49,65H,18,22,24-25H2,1-14H3,(H,64,78)(H,53,54,57,61)/t35-,36-,39-,40-,41-,42-,48-,49-,76?,77?/m1/s1
• InChIKey: CRZZGEKSZANWER-DBETZWRHSA-N
• XLogP: 9.14
• TPSA: 286.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.46
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide (CID 153406559) is N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide is CC(C)[Si](O)(O[Si](O[C@H]1[C@H]2OP(=O)(OCCC#N)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3OP(O)(=S)OC[C@H]1O[C@H]2n1cc(F)c2c(=O)n(C)cnc21)(C(C)C)C(C)C)C(C)C.

What is the InChIKey of N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The InChIKey is CRZZGEKSZANWER-DBETZWRHSA-N. The full InChI is InChI=1S/C50H74FN9O15P2SSi3/c1-29(2)80(65,30(3)4)75-81(31(5)6,32(7)8)74-40-36-25-68-77(64,78)72-39-35(24-67-76(63,66-22-18-21-52)71-41(40)48(70-36)59-23-34(51)37-44(59)56-27-58(12)47(37)62)69-49(42(39)73-79(13,14)50(9,10)11)60-28-55-38-43(53-26-54-45(38)60)57-46(61)33-19-16-15-17-20-33/h15-17,19-20,23,26-32,35-36,39-42,48-49,65H,18,22,24-25H2,1-14H3,(H,64,78)(H,53,54,57,61)/t35-,36-,39-,40-,41-,42-,48-,49-,76?,77?/m1/s1.

What are the key properties of N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide has a molecular weight of 1238.46 g/mol, XLogP of 9.14, 17 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 153406559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).