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]-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]-2-chloropurin-6-yl]acetamide — IUPAC name, SMILES, InChIKey & properties

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]-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]-2-chloropurin-6-yl]acetamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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]-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]-2-chloropurin-6-yl]acetamide

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]-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]-2-chloropurin-6-yl]acetamide (PubChem CID 162693753) has the molecular formula C48H65ClN10O12P2S2Si2 and a molecular weight of 1191.81 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]-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]-2-chloropurin-6-yl]acetamide.

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]-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]-2-chloropurin-6-yl]acetamide
PubChem CID	162693753
Molecular Formula	C48H65ClN10O12P2S2Si2
Molecular Weight	1191.81 g/mol
Exact Mass	1190.29
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]-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]-2-chloropurin-6-yl]acetamide
SMILES	CC(=O)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n4cc5c6c(ncnc64)N(C(=O)c4ccccc4)CCC5)O[C@@H]3COP(=S)(OCCC#N)O[C@@H]1[C@@H]2O[Si](C)(C)C(C)(C)C
InChI	InChI=1S/C48H65ClN10O12P2S2Si2/c1-28(60)54-39-34-42(56-46(49)55-39)59(27-53-34)44-37-36(70-76(8,9)47(2,3)4)32(67-44)24-64-72(62,74)68-35-31(25-65-73(75,69-37)63-22-16-20-50)66-45(38(35)71-77(10,11)48(5,6)7)58-23-30-19-15-21-57(40-33(30)41(58)52-26-51-40)43(61)29-17-13-12-14-18-29/h12-14,17-18,23,26-27,31-32,35-38,44-45H,15-16,19,21-22,24-25H2,1-11H3,(H,62,74)(H,54,55,56,60)/t31-,32-,35-,36-,37-,38-,44-,45-,72?,73?/m1/s1
InChIKey	PPNKCWYEDFUVPY-HUMLXFRISA-N
XLogP	9.24
TPSA	250.81 Å²
H-Bond Donors	2
H-Bond Acceptors	21
Rotatable Bonds	11
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.81
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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'}

Analyze 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]-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]-2-chloropurin-6-yl]acetamide with MolForge

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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]-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]-2-chloropurin-6-yl]acetamide?

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]-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]-2-chloropurin-6-yl]acetamide (CID 162693753) 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]-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]-2-chloropurin-6-yl]acetamide.

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]-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]-2-chloropurin-6-yl]acetamide?

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]-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]-2-chloropurin-6-yl]acetamide is CC(=O)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n4cc5c6c(ncnc64)N(C(=O)c4ccccc4)CCC5)O[C@@H]3COP(=S)(OCCC#N)O[C@@H]1[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]-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]-2-chloropurin-6-yl]acetamide?

The InChIKey is PPNKCWYEDFUVPY-HUMLXFRISA-N. The full InChI is InChI=1S/C48H65ClN10O12P2S2Si2/c1-28(60)54-39-34-42(56-46(49)55-39)59(27-53-34)44-37-36(70-76(8,9)47(2,3)4)32(67-44)24-64-72(62,74)68-35-31(25-65-73(75,69-37)63-22-16-20-50)66-45(38(35)71-77(10,11)48(5,6)7)58-23-30-19-15-21-57(40-33(30)41(58)52-26-51-40)43(61)29-17-13-12-14-18-29/h12-14,17-18,23,26-27,31-32,35-38,44-45H,15-16,19,21-22,24-25H2,1-11H3,(H,62,74)(H,54,55,56,60)/t31-,32-,35-,36-,37-,38-,44-,45-,72?,73?/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]-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]-2-chloropurin-6-yl]acetamide?

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]-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]-2-chloropurin-6-yl]acetamide is sourced from PubChem (CID 162693753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).