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

C36H43FN10O11P2S2Si — CID 155764824

IUPACN-[9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-(7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@H]3OP(=S)(OCCC#N)OC[C@H]1O[C@H]2c1cnn2c(=O)[nH]ncc12
InChIInChI=1S/C36H43FN10O11P2S2Si/c1-36(2,3)63(4,5)58-29-24-17-53-60(62,51-13-9-12-38)57-28-23(16-52-59(50,61)56-30(29)27(54-24)21-14-43-47-22(21)15-42-45-35(47)49)55-34(25(28)37)46-19-41-26-31(39-18-40-32(26)46)44-33(48)20-10-7-6-8-11-20/h6-8,10-11,14-15,18-19,23-25,27-30,34H,9,13,16-17H2,1-5H3,(H,45,49)(H,50,61)(H,39,40,44,48)/t23-,24-,25-,27+,28-,29-,30+,34-,59?,60?/m1/s1
InChIKeyRXNKEFUQGKWYIG-QBOWPJIWSA-N
MW964.96 g/mol
LogP4.76
Rot. Bonds9

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

N-[9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-(7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 155764824) has the molecular formula C36H43FN10O11P2S2Si and a molecular weight of 964.96 g/mol. Its IUPAC name is N-[9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-(7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-(7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
PubChem CID155764824
Molecular FormulaC36H43FN10O11P2S2Si
Molecular Weight964.96 g/mol
Exact Mass964.18
IUPAC NameN-[9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-(7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@H]3OP(=S)(OCCC#N)OC[C@H]1O[C@H]2c1cnn2c(=O)[nH]ncc12
InChIInChI=1S/C36H43FN10O11P2S2Si/c1-36(2,3)63(4,5)58-29-24-17-53-60(62,51-13-9-12-38)57-28-23(16-52-59(50,61)56-30(29)27(54-24)21-14-43-47-22(21)15-42-45-35(47)49)55-34(25(28)37)46-19-41-26-31(39-18-40-32(26)46)44-33(48)20-10-7-6-8-11-20/h6-8,10-11,14-15,18-19,23-25,27-30,34H,9,13,16-17H2,1-5H3,(H,45,49)(H,50,61)(H,39,40,44,48)/t23-,24-,25-,27+,28-,29-,30+,34-,59?,60?/m1/s1
InChIKeyRXNKEFUQGKWYIG-QBOWPJIWSA-N
XLogP4.76
TPSA253.61 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.96
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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

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Related Compounds

N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide
CID 164776025
2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 157177250
N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-(1-phenylethenylamino)purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 159803731
N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 160604425
acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide);2-methylpropan-2-amine
CID 158697288
N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 153406559
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
N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 162711516
azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 175781631
N-[9-[(1S,5R,6R,7R,9R,14R,15R,17R)-6-fluoro-3,12-dihydroxy-17-methyl-15-(6-phenylmethoxypurin-9-yl)-3,12-bis(sulfanylidene)-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-7-yl]purin-6-yl]benzamide
CID 159621014
N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 137103358
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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-(7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-(7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide (CID 155764824) is N-[9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-(7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-(7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-(7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide is CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@H]3OP(=S)(OCCC#N)OC[C@H]1O[C@H]2c1cnn2c(=O)[nH]ncc12.
What is the InChIKey of N-[9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-(7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?
The InChIKey is RXNKEFUQGKWYIG-QBOWPJIWSA-N. The full InChI is InChI=1S/C36H43FN10O11P2S2Si/c1-36(2,3)63(4,5)58-29-24-17-53-60(62,51-13-9-12-38)57-28-23(16-52-59(50,61)56-30(29)27(54-24)21-14-43-47-22(21)15-42-45-35(47)49)55-34(25(28)37)46-19-41-26-31(39-18-40-32(26)46)44-33(48)20-10-7-6-8-11-20/h6-8,10-11,14-15,18-19,23-25,27-30,34H,9,13,16-17H2,1-5H3,(H,45,49)(H,50,61)(H,39,40,44,48)/t23-,24-,25-,27+,28-,29-,30+,34-,59?,60?/m1/s1.
What are the key properties of N-[9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-(7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?
N-[9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-(7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide has a molecular weight of 964.96 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-(7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 155764824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).