N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide

C37H33F2N12O10PS2 — CID 155762494

IUPACN-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide
SMILESN#CCCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@H]3O1)[C@@H]2F
InChIInChI=1S/C37H33F2N12O10PS2/c38-24-23-15-57-62(63,56-13-7-12-40)60-28-22(58-36(25(28)39)50-18-45-26-30(41-16-43-32(26)50)48-34(52)20-8-3-1-4-9-20)14-47-64(54,55)61-29(24)37(59-23)51-19-46-27-31(42-17-44-33(27)51)49-35(53)21-10-5-2-6-11-21/h1-6,8-11,16-19,22-25,28-29,36-37,47H,7,13-15H2,(H,41,43,48,52)(H,42,44,49,53)/t22-,23-,24-,25-,28-,29-,36-,37-,62?/m1/s1
InChIKeyFHQZWBKAOSEBGX-IODBXOPPSA-N
MW938.85 g/mol
LogP3.43
Rot. Bonds9

About N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide

N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide (PubChem CID 155762494) has the molecular formula C37H33F2N12O10PS2 and a molecular weight of 938.85 g/mol. Its IUPAC name is N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide
PubChem CID155762494
Molecular FormulaC37H33F2N12O10PS2
Molecular Weight938.85 g/mol
Exact Mass938.16
IUPAC NameN-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide
SMILESN#CCCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@H]3O1)[C@@H]2F
InChIInChI=1S/C37H33F2N12O10PS2/c38-24-23-15-57-62(63,56-13-7-12-40)60-28-22(58-36(25(28)39)50-18-45-26-30(41-16-43-32(26)50)48-34(52)20-8-3-1-4-9-20)14-47-64(54,55)61-29(24)37(59-23)51-19-46-27-31(42-17-44-33(27)51)49-35(53)21-10-5-2-6-11-21/h1-6,8-11,16-19,22-25,28-29,36-37,47H,7,13-15H2,(H,41,43,48,52)(H,42,44,49,53)/t22-,23-,24-,25-,28-,29-,36-,37-,62?/m1/s1
InChIKeyFHQZWBKAOSEBGX-IODBXOPPSA-N
XLogP3.43
TPSA270.74 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.85
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide with MolForge

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

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Related Compounds

N(6)-benzoyl-cyclic AMP
CID 3036904
[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 58296208
[(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 58296263
N6-Benzoyl-9-[2'-O-trifluoromethylsulfonyl-3',5'-di-O-(tetrahydropyran-2-yl)-beta-arabinofuranosyl]adenine
CID 57286068
N-[9-[(1S,3R,4R,7S)-7-[2-cyanoethoxy(methyl)phosphanyl]oxy-1-ethyl-5-(2-fluoroethoxy)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 59509683
N-[9-[(1R,3R,4R,7S)-5-(2-fluoroethoxy)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 59509727
N-[9-[5-[2-cyanoethoxy(methyl)phosphanyl]oxy-6-ethyl-4-fluorooxan-3-yl]purin-6-yl]benzamide
CID 60138943
N-[9-[(3R,4S,6R)-5-[2-cyanoethoxy-(dipropylamino)phosphanyl]oxy-6-ethyl-4-fluorooxan-3-yl]purin-6-yl]benzamide
CID 60138955
[(3aR,4R,6R,6aR)-4-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87293368
N-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide
CID 87801186
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-(2-cyanoethoxy)methoxy]methyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 87878853
[(2R)-2-(6-benzamidopurin-9-yl)-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 89336060

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide (CID 155762494) is N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide is N#CCCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@H]3O1)[C@@H]2F.
What is the InChIKey of N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide?
The InChIKey is FHQZWBKAOSEBGX-IODBXOPPSA-N. The full InChI is InChI=1S/C37H33F2N12O10PS2/c38-24-23-15-57-62(63,56-13-7-12-40)60-28-22(58-36(25(28)39)50-18-45-26-30(41-16-43-32(26)50)48-34(52)20-8-3-1-4-9-20)14-47-64(54,55)61-29(24)37(59-23)51-19-46-27-31(42-17-44-33(27)51)49-35(53)21-10-5-2-6-11-21/h1-6,8-11,16-19,22-25,28-29,36-37,47H,7,13-15H2,(H,41,43,48,52)(H,42,44,49,53)/t22-,23-,24-,25-,28-,29-,36-,37-,62?/m1/s1.
What are the key properties of N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide?
N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide has a molecular weight of 938.85 g/mol, XLogP of 3.43, 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,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3,3-dioxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]benzamide is sourced from PubChem (CID 155762494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).