4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride

C36H50FN9O9S — CID 166632646

IUPAC4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride
SMILESCCCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCOCCOCCOCCN=[N+]=[N-])(CC3)CC4)nc2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIInChI=1S/C36H50FN9O9S/c1-2-3-18-46-31(48)28-29(45(34(46)50)19-4-15-39-30(47)26-5-7-27(8-6-26)56(37,51)52)43-32(42-28)35-9-12-36(13-10-35,14-11-35)33(49)40-16-20-53-22-24-55-25-23-54-21-17-41-44-38/h5-8H,2-4,9-25H2,1H3,(H,39,47)(H,40,49)(H,42,43)
InChIKeySMLYNLQHAYCBJP-UHFFFAOYSA-N
MW803.91 g/mol
LogP3.23
Rot. Bonds23

About 4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride

4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride (PubChem CID 166632646) has the molecular formula C36H50FN9O9S and a molecular weight of 803.91 g/mol. Its IUPAC name is 4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride
PubChem CID166632646
Molecular FormulaC36H50FN9O9S
Molecular Weight803.91 g/mol
Exact Mass803.34
IUPAC Name4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride
SMILESCCCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCOCCOCCOCCN=[N+]=[N-])(CC3)CC4)nc2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIInChI=1S/C36H50FN9O9S/c1-2-3-18-46-31(48)28-29(45(34(46)50)19-4-15-39-30(47)26-5-7-27(8-6-26)56(37,51)52)43-32(42-28)35-9-12-36(13-10-35,14-11-35)33(49)40-16-20-53-22-24-55-25-23-54-21-17-41-44-38/h5-8H,2-4,9-25H2,1H3,(H,39,47)(H,40,49)(H,42,43)
InChIKeySMLYNLQHAYCBJP-UHFFFAOYSA-N
XLogP3.23
TPSA241.47 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.91
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride with MolForge

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Related Compounds

4-[3-[1-butyl-8-[4-(hex-5-ynylcarbamoyl)-1-bicyclo[2.2.2]octanyl]-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride
CID 166634108
4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride
CID 10390375
4-[3-(2-methoxyethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767702
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-methylbenzamide
CID 161343746
N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide
CID 59405193
4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride
CID 155513958
4-[3-[2-(4-hydroxyphenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767719
N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
CID 18767743
methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate
CID 11995553
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
N-[2-(2-azidoethoxy)ethyl]benzamide
CID 156666189
2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid
CID 18767669

Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride (CID 166632646) is 4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride is CCCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCOCCOCCOCCN=[N+]=[N-])(CC3)CC4)nc2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O.
What is the InChIKey of 4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride?
The InChIKey is SMLYNLQHAYCBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50FN9O9S/c1-2-3-18-46-31(48)28-29(45(34(46)50)19-4-15-39-30(47)26-5-7-27(8-6-26)56(37,51)52)43-32(42-28)35-9-12-36(13-10-35,14-11-35)33(49)40-16-20-53-22-24-55-25-23-54-21-17-41-44-38/h5-8H,2-4,9-25H2,1H3,(H,39,47)(H,40,49)(H,42,43).
What are the key properties of 4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride?
4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride has a molecular weight of 803.91 g/mol, XLogP of 3.23, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-1-butyl-2,6-dioxo-7H-purin-3-yl]propylcarbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 166632646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).