[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-chloropurin-2-yl]methyl benzoate

C54H68ClN9O13P2S2Si2 — CID 156899805

About [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-chloropurin-2-yl]methyl benzoate

[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-chloropurin-2-yl]methyl benzoate (PubChem CID 156899805) has the molecular formula C54H68ClN9O13P2S2Si2 and a molecular weight of 1268.89 g/mol. Its IUPAC name is [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-chloropurin-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-chloropurin-2-yl]methyl benzoate
• PubChem CID: 156899805
• Molecular Formula: C54H68ClN9O13P2S2Si2
• Molecular Weight: 1268.89 g/mol
• Exact Mass: 1267.31
• IUPAC Name: [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-chloropurin-2-yl]methyl benzoate
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(Cl)nc(COC(=O)c6ccccc6)nc54)[C@H](OP(=S)(OCCC#N)OC[C@H]2O[C@H]1n1cc2c4c(ncnc41)N(C(=O)c1ccccc1)CCC2)[C@@H]3O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C54H68ClN9O13P2S2Si2/c1-53(2,3)82(7,8)76-42-37-28-70-78(67,80)74-41-36(72-51(44(41)77-83(9,10)54(4,5)6)63-27-35-23-17-25-62(46-39(35)47(63)58-31-57-46)49(65)33-19-13-11-14-20-33)29-71-79(81,69-26-18-24-56)75-43(42)50(73-37)64-32-59-40-45(55)60-38(61-48(40)64)30-68-52(66)34-21-15-12-16-22-34/h11-16,19-22,27,31-32,36-37,41-44,50-51H,17-18,23,25-26,28-30H2,1-10H3,(H,67,80)/t36-,37-,41-,42-,43-,44-,50-,51-,78?,79?/m1/s1
• InChIKey: UQMDEUPFBPQHQZ-ZMNSKHRWSA-N
• XLogP: 10.64
• TPSA: 248.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.89
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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 [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-chloropurin-2-yl]methyl benzoate?

The IUPAC name of [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-chloropurin-2-yl]methyl benzoate (CID 156899805) is [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-chloropurin-2-yl]methyl benzoate.

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

The canonical SMILES for [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-chloropurin-2-yl]methyl benzoate is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(Cl)nc(COC(=O)c6ccccc6)nc54)[C@H](OP(=S)(OCCC#N)OC[C@H]2O[C@H]1n1cc2c4c(ncnc41)N(C(=O)c1ccccc1)CCC2)[C@@H]3O[Si](C)(C)C(C)(C)C.

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

The InChIKey is UQMDEUPFBPQHQZ-ZMNSKHRWSA-N. The full InChI is InChI=1S/C54H68ClN9O13P2S2Si2/c1-53(2,3)82(7,8)76-42-37-28-70-78(67,80)74-41-36(72-51(44(41)77-83(9,10)54(4,5)6)63-27-35-23-17-25-62(46-39(35)47(63)58-31-57-46)49(65)33-19-13-11-14-20-33)29-71-79(81,69-26-18-24-56)75-43(42)50(73-37)64-32-59-40-45(55)60-38(61-48(40)64)30-68-52(66)34-21-15-12-16-22-34/h11-16,19-22,27,31-32,36-37,41-44,50-51H,17-18,23,25-26,28-30H2,1-10H3,(H,67,80)/t36-,37-,41-,42-,43-,44-,50-,51-,78?,79?/m1/s1.

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

[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-chloropurin-2-yl]methyl benzoate has a molecular weight of 1268.89 g/mol, XLogP of 10.64, 13 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-chloropurin-2-yl]methyl benzoate is sourced from PubChem (CID 156899805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).