N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide

C53H57F3N18O14S — CID 158916043

IUPACN-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)NCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)cc1.Cc1cc(C(=O)NCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)cc(C(F)(F)F)c1.Nc1ncnc2c1ncn2C1OC(CNC(=O)c2ccccc2)C(O)C1O
InChIInChI=1S/C19H19F3N6O4.C17H20N6O6S.C17H18N6O4/c1-8-2-9(4-10(3-8)19(20,21)22)17(31)24-5-11-13(29)14(30)18(32-11)28-7-27-12-15(23)25-6-26-16(12)28;1-28-9-2-4-10(5-3-9)30(26,27)22-6-11-13(24)14(25)17(29-11)23-8-21-12-15(18)19-7-20-16(12)23;18-14-11-15(21-7-20-14)23(8-22-11)17-13(25)12(24)10(27-17)6-19-16(26)9-4-2-1-3-5-9/h2-4,6-7,11,13-14,18,29-30H,5H2,1H3,(H,24,31)(H2,23,25,26);2-5,7-8,11,13-14,17,22,24-25H,6H2,1H3,(H2,18,19,20);1-5,7-8,10,12-13,17,24-25H,6H2,(H,19,26)(H2,18,20,21)
InChIKeyJHFWIQVQCSUBET-UHFFFAOYSA-N
MW1259.21 g/mol
LogP-0.74
Rot. Bonds14

About N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide

N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide (PubChem CID 158916043) has the molecular formula C53H57F3N18O14S and a molecular weight of 1259.21 g/mol. Its IUPAC name is N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide
PubChem CID158916043
Molecular FormulaC53H57F3N18O14S
Molecular Weight1259.21 g/mol
Exact Mass1258.40
IUPAC NameN-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)NCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)cc1.Cc1cc(C(=O)NCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)cc(C(F)(F)F)c1.Nc1ncnc2c1ncn2C1OC(CNC(=O)c2ccccc2)C(O)C1O
InChIInChI=1S/C19H19F3N6O4.C17H20N6O6S.C17H18N6O4/c1-8-2-9(4-10(3-8)19(20,21)22)17(31)24-5-11-13(29)14(30)18(32-11)28-7-27-12-15(23)25-6-26-16(12)28;1-28-9-2-4-10(5-3-9)30(26,27)22-6-11-13(24)14(25)17(29-11)23-8-21-12-15(18)19-7-20-16(12)23;18-14-11-15(21-7-20-14)23(8-22-11)17-13(25)12(24)10(27-17)6-19-16(26)9-4-2-1-3-5-9/h2-4,6-7,11,13-14,18,29-30H,5H2,1H3,(H,24,31)(H2,23,25,26);2-5,7-8,11,13-14,17,22,24-25H,6H2,1H3,(H2,18,19,20);1-5,7-8,10,12-13,17,24-25H,6H2,(H,19,26)(H2,18,20,21)
InChIKeyJHFWIQVQCSUBET-UHFFFAOYSA-N
XLogP-0.74
TPSA471.53 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.21
LogP ≤ 5-0.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)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

N-[9-[(2R,3R,4R,5R)-4-amino-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyloxolan-2-yl]purin-6-yl]benzamide;[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol;2-[(2R,3R,4R,5R)-4-azido-2-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]-5-ethyloxolan-3-yl]oxy-2,2-difluoroethanol;9-[(2R,3R,4R,5R)-4-azido-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyloxolan-2-yl]-N-[bis(4-methoxyphenyl)-phenylmethyl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-(1,1-difluoro-2-methoxyethoxy)-5-ethyloxolan-2-yl]purin-6-yl]benzamide;1-[chloro(diphenyl)methyl]-4-methoxybenzene;methane;4-methylbenzenesulfonic acid;phosphanyl(tritio)phosphane
CID 158169883
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 158336928
(2R,3R,4S,5R)-2-[2-[2-(cyclohexylmethylamino)ethyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol;N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methyl]-1-(oxan-4-yl)methanesulfonamide;N-[[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]methylsulfamoyl]phenyl]methyl]-2,2,2-trifluoroacetamide;(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-(methylamino)-2-[[(4-propan-2-yloxyphenyl)methylamino]methyl]purin-9-yl]oxolane-3,4-diol
CID 160162433
[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] acetate;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 161709912
N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide;2-[[2-(2-fluorocarbazol-9-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(2-methylcarbazol-9-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(3-methylcarbazol-9-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
CID 162196747
[(2R,3R,4R,5R)-2-(aminomethyl)-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate
CID 162209084
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate
CID 167380044
[(2R,3R,4R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] 2-[(3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methyloxolan-2-yl]ethanesulfonate
CID 157741728
[(1S,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate
CID 157916259
[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate
CID 159845353
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate
CID 160149628
N-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 153587005

Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide (CID 158916043) is N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide is COc1ccc(S(=O)(=O)NCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)cc1.Cc1cc(C(=O)NCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)cc(C(F)(F)F)c1.Nc1ncnc2c1ncn2C1OC(CNC(=O)c2ccccc2)C(O)C1O.
What is the InChIKey of N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is JHFWIQVQCSUBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O4.C17H20N6O6S.C17H18N6O4/c1-8-2-9(4-10(3-8)19(20,21)22)17(31)24-5-11-13(29)14(30)18(32-11)28-7-27-12-15(23)25-6-26-16(12)28;1-28-9-2-4-10(5-3-9)30(26,27)22-6-11-13(24)14(25)17(29-11)23-8-21-12-15(18)19-7-20-16(12)23;18-14-11-15(21-7-20-14)23(8-22-11)17-13(25)12(24)10(27-17)6-19-16(26)9-4-2-1-3-5-9/h2-4,6-7,11,13-14,18,29-30H,5H2,1H3,(H,24,31)(H2,23,25,26);2-5,7-8,11,13-14,17,22,24-25H,6H2,1H3,(H2,18,19,20);1-5,7-8,10,12-13,17,24-25H,6H2,(H,19,26)(H2,18,20,21).
What are the key properties of N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide?
N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 1259.21 g/mol, XLogP of -0.74, 14 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 158916043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).