2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide

C29H35N7O6S — CID 139947461

IUPAC2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H35N7O6S/c1-3-30-23(37)14-21-25(38)26(39)29(42-21)36-17-32-24-27(34-22(35-28(24)36)16-33-43(2,40)41)31-15-20(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,20-21,25-26,29,33,38-39H,3,14-16H2,1-2H3,(H,30,37)(H,31,34,35)/t21-,25+,26+,29+/m0/s1
InChIKeyGHMADQZMURJODL-PVKKLEMRSA-N
MW609.71 g/mol
LogP1.26
Rot. Bonds12

About 2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide

2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide (PubChem CID 139947461) has the molecular formula C29H35N7O6S and a molecular weight of 609.71 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
PubChem CID139947461
Molecular FormulaC29H35N7O6S
Molecular Weight609.71 g/mol
Exact Mass609.24
IUPAC Name2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H35N7O6S/c1-3-30-23(37)14-21-25(38)26(39)29(42-21)36-17-32-24-27(34-22(35-28(24)36)16-33-43(2,40)41)31-15-20(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,20-21,25-26,29,33,38-39H,3,14-16H2,1-2H3,(H,30,37)(H,31,34,35)/t21-,25+,26+,29+/m0/s1
InChIKeyGHMADQZMURJODL-PVKKLEMRSA-N
XLogP1.26
TPSA180.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide with MolForge

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Related Compounds

2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(2-methylpropylsulfonylamino)methyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947458
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
5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 18427380
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 18348457
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18348398
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-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(1-ethyl-1,2,4-triazol-3-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 10168599
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 87889129
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide?
The IUPAC name of 2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide (CID 139947461) is 2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide?
The InChIKey is GHMADQZMURJODL-PVKKLEMRSA-N. The full InChI is InChI=1S/C29H35N7O6S/c1-3-30-23(37)14-21-25(38)26(39)29(42-21)36-17-32-24-27(34-22(35-28(24)36)16-33-43(2,40)41)31-15-20(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,20-21,25-26,29,33,38-39H,3,14-16H2,1-2H3,(H,30,37)(H,31,34,35)/t21-,25+,26+,29+/m0/s1.
What are the key properties of 2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide?
2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide has a molecular weight of 609.71 g/mol, XLogP of 1.26, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide is sourced from PubChem (CID 139947461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).