N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide

N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide (PubChem CID 153406545) has the molecular formula C46H65N11O15P2Si2 and a molecular weight of 1130.21 g/mol. Its IUPAC name is N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide.

Molecular Properties

Compound Name	N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide
PubChem CID	153406545
Molecular Formula	C46H65N11O15P2Si2
Molecular Weight	1130.21 g/mol
Exact Mass	1129.37
IUPAC Name	N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide
SMILES	CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](c5cnn6c(NC(=O)c7ccccc7)ncnc56)O[C@@H]4COP(=O)(OCCC#N)O[C@@H]2[C@@H]3O[Si](C)(C)C(C)(C)C)c(=O)[nH]1
InChI	InChI=1S/C46H65N11O15P2Si2/c1-26(2)39(58)53-43-52-38-31(41(60)54-43)50-25-56(38)42-36-34(71-75(9,10)45(3,4)5)30(68-42)22-65-73(61,62)69-33-29(23-66-74(63,70-36)64-20-16-19-47)67-32(35(33)72-76(11,12)46(6,7)8)28-21-51-57-37(28)48-24-49-44(57)55-40(59)27-17-14-13-15-18-27/h13-15,17-18,21,24-26,29-30,32-36,42H,16,20,22-23H2,1-12H3,(H,61,62)(H,48,49,55,59)(H2,52,53,54,58,60)/t29-,30-,32+,33-,34-,35+,36-,42-,74?/m1/s1
InChIKey	APMSFONTVMVPCS-MOLBSXFUSA-N
XLogP	7.18
TPSA	326.08 Å²
H-Bond Donors	4
H-Bond Acceptors	22
Rotatable Bonds	13
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.21
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
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'}

Analyze N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide?

The IUPAC name of N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide (CID 153406545) is N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide.

What is the SMILES notation for N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide?

The canonical SMILES for N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](c5cnn6c(NC(=O)c7ccccc7)ncnc56)O[C@@H]4COP(=O)(OCCC#N)O[C@@H]2[C@@H]3O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.

What is the InChIKey of N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide?

The InChIKey is APMSFONTVMVPCS-MOLBSXFUSA-N. The full InChI is InChI=1S/C46H65N11O15P2Si2/c1-26(2)39(58)53-43-52-38-31(41(60)54-43)50-25-56(38)42-36-34(71-75(9,10)45(3,4)5)30(68-42)22-65-73(61,62)69-33-29(23-66-74(63,70-36)64-20-16-19-47)67-32(35(33)72-76(11,12)46(6,7)8)28-21-51-57-37(28)48-24-49-44(57)55-40(59)27-17-14-13-15-18-27/h13-15,17-18,21,24-26,29-30,32-36,42H,16,20,22-23H2,1-12H3,(H,61,62)(H,48,49,55,59)(H2,52,53,54,58,60)/t29-,30-,32+,33-,34-,35+,36-,42-,74?/m1/s1.

What are the key properties of N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide?

Where does this data come from?

All data for N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide is sourced from PubChem (CID 153406545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).