N-[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]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C50H70N10O13P2S2Si2 — CID 162693722

About N-[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]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[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]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 162693722) has the molecular formula C50H70N10O13P2S2Si2 and a molecular weight of 1201.42 g/mol. Its IUPAC name is N-[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]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[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]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 162693722
• Molecular Formula: C50H70N10O13P2S2Si2
• Molecular Weight: 1201.42 g/mol
• Exact Mass: 1200.36
• IUPAC Name: N-[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]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: [C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)N(C(=O)c3ccccc3)CCC4)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O1)[C@@H]2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C50H70N10O13P2S2Si2/c1-29(2)43(61)56-48-55-42-35(44(62)57-48)54-28-60(42)46-38-37(72-78(10,11)49(3,4)5)33(69-46)25-66-74(64,76)70-36-32(26-67-75(77,71-38)65-23-21-51-9)68-47(39(36)73-79(12,13)50(6,7)8)59-24-31-20-17-22-58(40-34(31)41(59)53-27-52-40)45(63)30-18-15-14-16-19-30/h14-16,18-19,24,27-29,32-33,36-39,46-47H,17,20-23,25-26H2,1-8,10-13H3,(H,64,76)(H2,55,56,57,61,62)/t32-,33-,36-,37-,38-,39-,46-,47-,74?,75?/m1/s1
• InChIKey: DPGSPNQAGLDVSR-NAGWKUJESA-N
• XLogP: 8.52
• TPSA: 251.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.42
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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)-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]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[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]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 162693722) is N-[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]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[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]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[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]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is [C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)N(C(=O)c3ccccc3)CCC4)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O1)[C@@H]2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of N-[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]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is DPGSPNQAGLDVSR-NAGWKUJESA-N. The full InChI is InChI=1S/C50H70N10O13P2S2Si2/c1-29(2)43(61)56-48-55-42-35(44(62)57-48)54-28-60(42)46-38-37(72-78(10,11)49(3,4)5)33(69-46)25-66-74(64,76)70-36-32(26-67-75(77,71-38)65-23-21-51-9)68-47(39(36)73-79(12,13)50(6,7)8)59-24-31-20-17-22-58(40-34(31)41(59)53-27-52-40)45(63)30-18-15-14-16-19-30/h14-16,18-19,24,27-29,32-33,36-39,46-47H,17,20-23,25-26H2,1-8,10-13H3,(H,64,76)(H2,55,56,57,61,62)/t32-,33-,36-,37-,38-,39-,46-,47-,74?,75?/m1/s1.

What are the key properties of N-[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]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[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]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 1201.42 g/mol, XLogP of 8.52, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 162693722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).