tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C50H55FN14O16P2 — CID 155613932

IUPACtert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILES[C-]#[N+]CCOP1(=O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)[C@@H]2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1
InChIInChI=1S/C50H55FN14O16P2/c1-50(2,3)79-49(69)63(6)21-20-62(5)48(68)78-39-38-33(77-47(39)65-29-59-36-41(55-27-57-43(36)65)61-45(67)31-16-11-8-12-17-31)25-75-83(71,73-23-19-53-4)80-37-32(24-74-82(70,81-38)72-22-13-18-52)76-46(34(37)51)64-28-58-35-40(54-26-56-42(35)64)60-44(66)30-14-9-7-10-15-30/h7-12,14-17,26-29,32-34,37-39,46-47H,13,19-25H2,1-3,5-6H3,(H,54,56,60,66)(H,55,57,61,67)/t32-,33-,34-,37-,38-,39-,46-,47-,82?,83?/m1/s1
InChIKeyITECFVDVGYLVNV-JOGUZRHZSA-N
MW1189.02 g/mol
LogP6.51
Rot. Bonds16

About tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 155613932) has the molecular formula C50H55FN14O16P2 and a molecular weight of 1189.02 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID155613932
Molecular FormulaC50H55FN14O16P2
Molecular Weight1189.02 g/mol
Exact Mass1188.34
IUPAC Nametert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILES[C-]#[N+]CCOP1(=O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)[C@@H]2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1
InChIInChI=1S/C50H55FN14O16P2/c1-50(2,3)79-49(69)63(6)21-20-62(5)48(68)78-39-38-33(77-47(39)65-29-59-36-41(55-27-57-43(36)65)61-45(67)31-16-11-8-12-17-31)25-75-83(71,73-23-19-53-4)80-37-32(24-74-82(70,81-38)72-22-13-18-52)76-46(34(37)51)64-28-58-35-40(54-26-56-42(35)64)60-44(66)30-14-9-7-10-15-30/h7-12,14-17,26-29,32-34,37-39,46-47H,13,19-25H2,1-3,5-6H3,(H,54,56,60,66)(H,55,57,61,67)/t32-,33-,34-,37-,38-,39-,46-,47-,82?,83?/m1/s1
InChIKeyITECFVDVGYLVNV-JOGUZRHZSA-N
XLogP6.51
TPSA340.61 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.02
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 155613932) is tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is [C-]#[N+]CCOP1(=O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)[C@@H]2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1.
What is the InChIKey of tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is ITECFVDVGYLVNV-JOGUZRHZSA-N. The full InChI is InChI=1S/C50H55FN14O16P2/c1-50(2,3)79-49(69)63(6)21-20-62(5)48(68)78-39-38-33(77-47(39)65-29-59-36-41(55-27-57-43(36)65)61-45(67)31-16-11-8-12-17-31)25-75-83(71,73-23-19-53-4)80-37-32(24-74-82(70,81-38)72-22-13-18-52)76-46(34(37)51)64-28-58-35-40(54-26-56-42(35)64)60-44(66)30-14-9-7-10-15-30/h7-12,14-17,26-29,32-34,37-39,46-47H,13,19-25H2,1-3,5-6H3,(H,54,56,60,66)(H,55,57,61,67)/t32-,33-,34-,37-,38-,39-,46-,47-,82?,83?/m1/s1.
What are the key properties of tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1189.02 g/mol, XLogP of 6.51, 16 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-18-fluoro-3-(2-isocyanoethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 155613932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).