N-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide

C24H26N6O5S — CID 142187046

IUPACN-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1nc(NCCc2ccccc2)c2ncn(C3OCC(CO)O3)c2n1)c1ccccc1
InChIInChI=1S/C24H26N6O5S/c31-14-18-15-34-24(35-18)30-16-26-21-22(25-12-11-17-7-3-1-4-8-17)28-20(29-23(21)30)13-27-36(32,33)19-9-5-2-6-10-19/h1-10,16,18,24,27,31H,11-15H2,(H,25,28,29)
InChIKeyNFIRECPYLITCNU-UHFFFAOYSA-N
MW510.58 g/mol
LogP1.82
Rot. Bonds10

About N-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide

N-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide (PubChem CID 142187046) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is N-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide
PubChem CID142187046
Molecular FormulaC24H26N6O5S
Molecular Weight510.58 g/mol
Exact Mass510.17
IUPAC NameN-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1nc(NCCc2ccccc2)c2ncn(C3OCC(CO)O3)c2n1)c1ccccc1
InChIInChI=1S/C24H26N6O5S/c31-14-18-15-34-24(35-18)30-16-26-21-22(25-12-11-17-7-3-1-4-8-17)28-20(29-23(21)30)13-27-36(32,33)19-9-5-2-6-10-19/h1-10,16,18,24,27,31H,11-15H2,(H,25,28,29)
InChIKeyNFIRECPYLITCNU-UHFFFAOYSA-N
XLogP1.82
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

actinium;(2R,3R,4S,5R)-2-[2-(aminomethyl)-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;9-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2-phenylethylamino)purine-2-carbonitrile
CID 159354822
2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947456
N-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18317209
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 18348457
5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 18427380
2-[cyclopentyl(propan-2-yl)amino]-N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]ethanesulfonamide
CID 10190225
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947461
N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 59975316
N-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 18348448
N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
[(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol
CID 46942807

Frequently Asked Questions

What is the IUPAC name of N-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide (CID 142187046) is N-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide is O=S(=O)(NCc1nc(NCCc2ccccc2)c2ncn(C3OCC(CO)O3)c2n1)c1ccccc1.
What is the InChIKey of N-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide?
The InChIKey is NFIRECPYLITCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5S/c31-14-18-15-34-24(35-18)30-16-26-21-22(25-12-11-17-7-3-1-4-8-17)28-20(29-23(21)30)13-27-36(32,33)19-9-5-2-6-10-19/h1-10,16,18,24,27,31H,11-15H2,(H,25,28,29).
What are the key properties of N-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide?
N-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide has a molecular weight of 510.58 g/mol, XLogP of 1.82, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]-6-(2-phenylethylamino)purin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 142187046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).