N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide

C17H20N6O5S — CID 134460327

IUPACN-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2OCC(O)(n3cnc4c(N)ncnc43)C2O)cc1
InChIInChI=1S/C17H20N6O5S/c1-10-2-4-11(5-3-10)29(26,27)22-6-12-14(24)17(25,7-28-12)23-9-21-13-15(18)19-8-20-16(13)23/h2-5,8-9,12,14,22,24-25H,6-7H2,1H3,(H2,18,19,20)
InChIKeyIICLMKRVOISJQD-UHFFFAOYSA-N
MW420.45 g/mol
LogP-0.90
Rot. Bonds5

About N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide

N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 134460327) has the molecular formula C17H20N6O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID134460327
Molecular FormulaC17H20N6O5S
Molecular Weight420.45 g/mol
Exact Mass420.12
IUPAC NameN-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2OCC(O)(n3cnc4c(N)ncnc43)C2O)cc1
InChIInChI=1S/C17H20N6O5S/c1-10-2-4-11(5-3-10)29(26,27)22-6-12-14(24)17(25,7-28-12)23-9-21-13-15(18)19-8-20-16(13)23/h2-5,8-9,12,14,22,24-25H,6-7H2,1H3,(H2,18,19,20)
InChIKeyIICLMKRVOISJQD-UHFFFAOYSA-N
XLogP-0.90
TPSA165.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide 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-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 51360201
4-(6-aminopurin-9-yl)-2-[(2-carbazol-9-ylethylamino)methyl]oxolane-3,4-diol
CID 139447927
4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol
CID 139448182
1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
CID 123392733
(3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol
CID 163702950
[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea
CID 123246922
(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol
CID 11742821
(2R,3R,4R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 67235799
2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
CID 145288554
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 88525855
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol
CID 133109058

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide (CID 134460327) is N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2OCC(O)(n3cnc4c(N)ncnc43)C2O)cc1.
What is the InChIKey of N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is IICLMKRVOISJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O5S/c1-10-2-4-11(5-3-10)29(26,27)22-6-12-14(24)17(25,7-28-12)23-9-21-13-15(18)19-8-20-16(13)23/h2-5,8-9,12,14,22,24-25H,6-7H2,1H3,(H2,18,19,20).
What are the key properties of N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 420.45 g/mol, XLogP of -0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134460327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).