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

C44H49FN12O14P2S2 — CID 155613906

IUPACtert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)C(=O)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(O)(=S)OC[C@H]2O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C44H49FN12O14P2S2/c1-44(2,3)69-43(61)55(5)17-16-54(4)42(60)68-33-32-27(67-41(33)57-23-51-30-35(47-21-49-37(30)57)53-39(59)25-14-10-7-11-15-25)19-65-72(62,74)70-31-26(18-64-73(63,75)71-32)66-40(28(31)45)56-22-50-29-34(46-20-48-36(29)56)52-38(58)24-12-8-6-9-13-24/h6-15,20-23,26-28,31-33,40-41H,16-19H2,1-5H3,(H,62,74)(H,63,75)(H,46,48,52,58)(H,47,49,53,59)/t26-,27-,28-,31-,32-,33-,40-,41-,72?,73?/m1/s1
InChIKeyRWAYKAFPRRRABK-AIWCBTJPSA-N
MW1115.03 g/mol
LogP5.68
Rot. Bonds10

About tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-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)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-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 155613906) has the molecular formula C44H49FN12O14P2S2 and a molecular weight of 1115.03 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)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-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)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID155613906
Molecular FormulaC44H49FN12O14P2S2
Molecular Weight1115.03 g/mol
Exact Mass1114.24
IUPAC Nametert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)C(=O)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(O)(=S)OC[C@H]2O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C44H49FN12O14P2S2/c1-44(2,3)69-43(61)55(5)17-16-54(4)42(60)68-33-32-27(67-41(33)57-23-51-30-35(47-21-49-37(30)57)53-39(59)25-14-10-7-11-15-25)19-65-72(62,74)70-31-26(18-64-73(63,75)71-32)66-40(28(31)45)56-22-50-29-34(46-20-48-36(29)56)52-38(58)24-12-8-6-9-13-24/h6-15,20-23,26-28,31-33,40-41H,16-19H2,1-5H3,(H,62,74)(H,63,75)(H,46,48,52,58)(H,47,49,53,59)/t26-,27-,28-,31-,32-,33-,40-,41-,72?,73?/m1/s1
InChIKeyRWAYKAFPRRRABK-AIWCBTJPSA-N
XLogP5.68
TPSA297.16 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.03
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-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

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

Launch Full Analysis

Related Compounds

N(6)-benzoyl-cyclic AMP
CID 3036904
Ins49266
CID 91827342
[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate
CID 166630302
[(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate
CID 166633643
n6-Benzoyl-2'-deoxyadenosine 3',5'-bis phosphate
CID 10625659
Hipppuryllsyl(N-epsilon-5'-phospho)adenosine
CID 195011
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] benzoylsulfamoyl carbonate
CID 15957447
Dibutyryl-cAMP + Trichostatin A
CID 176515031
N6-Benzoyladenosine-3',5'-cyclic monophosphate
CID 17757210
5'-O-[(R)-{[(R)-{[(3R,4R)-1-(3-carbamoylbenzyl)-4-hydroxypyrrolidin-3-yl]methoxy}(hydroxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
CID 11158083
[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(6-benzamidopurin-9-yl)-4-fluorooxan-2-yl]methyl acetate
CID 24813405
[5-(6-Benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 164687200

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)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-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)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 155613906) is tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-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)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-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)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)C(=O)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(O)(=S)OC[C@H]2O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of tert-butyl N-[2-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-benzamidopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-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 RWAYKAFPRRRABK-AIWCBTJPSA-N. The full InChI is InChI=1S/C44H49FN12O14P2S2/c1-44(2,3)69-43(61)55(5)17-16-54(4)42(60)68-33-32-27(67-41(33)57-23-51-30-35(47-21-49-37(30)57)53-39(59)25-14-10-7-11-15-25)19-65-72(62,74)70-31-26(18-64-73(63,75)71-32)66-40(28(31)45)56-22-50-29-34(46-20-48-36(29)56)52-38(58)24-12-8-6-9-13-24/h6-15,20-23,26-28,31-33,40-41H,16-19H2,1-5H3,(H,62,74)(H,63,75)(H,46,48,52,58)(H,47,49,53,59)/t26-,27-,28-,31-,32-,33-,40-,41-,72?,73?/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)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-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)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-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 1115.03 g/mol, XLogP of 5.68, 10 rotatable bonds, 4 hydrogen bond donors, and 22 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)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-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 155613906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).