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

C32H39N9O5S — CID 10168599

IUPACN-[[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
SMILESCCn1cnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(CNS(=O)(=O)CC(C)C)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C32H39N9O5S/c1-4-40-18-35-30(39-40)28-26(42)27(43)32(46-28)41-19-34-25-29(37-24(38-31(25)41)16-36-47(44,45)17-20(2)3)33-15-23(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,18-20,23,26-28,32,36,42-43H,4,15-17H2,1-3H3,(H,33,37,38)/t26-,27+,28-,32+/m0/s1
InChIKeyYFIMFYDUQJDUJQ-CKXMCULTSA-N
MW661.79 g/mol
LogP2.75
Rot. Bonds13

About 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

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 (PubChem CID 10168599) has the molecular formula C32H39N9O5S and a molecular weight of 661.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID10168599
Molecular FormulaC32H39N9O5S
Molecular Weight661.79 g/mol
Exact Mass661.28
IUPAC NameN-[[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
SMILESCCn1cnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(CNS(=O)(=O)CC(C)C)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C32H39N9O5S/c1-4-40-18-35-30(39-40)28-26(42)27(43)32(46-28)41-19-34-25-29(37-24(38-31(25)41)16-36-47(44,45)17-20(2)3)33-15-23(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,18-20,23,26-28,32,36,42-43H,4,15-17H2,1-3H3,(H,33,37,38)/t26-,27+,28-,32+/m0/s1
InChIKeyYFIMFYDUQJDUJQ-CKXMCULTSA-N
XLogP2.75
TPSA182.20 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.79
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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]-2-methylpropane-1-sulfonamide
CID 18348398
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
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 18348457
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
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-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 18348448
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
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
5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 20816812
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(CNS(=O)(=O)CC(C)C)nc43)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of 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?
The InChIKey is YFIMFYDUQJDUJQ-CKXMCULTSA-N. The full InChI is InChI=1S/C32H39N9O5S/c1-4-40-18-35-30(39-40)28-26(42)27(43)32(46-28)41-19-34-25-29(37-24(38-31(25)41)16-36-47(44,45)17-20(2)3)33-15-23(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,18-20,23,26-28,32,36,42-43H,4,15-17H2,1-3H3,(H,33,37,38)/t26-,27+,28-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 661.79 g/mol, XLogP of 2.75, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10168599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).