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

C40H41N7O6S — CID 139947456

IUPAC2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNS(=O)(=O)c4ccc(-c5ccccc5)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C40H41N7O6S/c1-2-41-34(48)22-32-36(49)37(50)40(53-32)47-25-43-35-38(42-23-31(28-14-8-4-9-15-28)29-16-10-5-11-17-29)45-33(46-39(35)47)24-44-54(51,52)30-20-18-27(19-21-30)26-12-6-3-7-13-26/h3-21,25,31-32,36-37,40,44,49-50H,2,22-24H2,1H3,(H,41,48)(H,42,45,46)/t32-,36+,37+,40+/m0/s1
InChIKeyKMULWJHTLDITFO-RUUIWEBLSA-N
MW747.88 g/mol
LogP4.36
Rot. Bonds14

About 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

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 (PubChem CID 139947456) has the molecular formula C40H41N7O6S and a molecular weight of 747.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
PubChem CID139947456
Molecular FormulaC40H41N7O6S
Molecular Weight747.88 g/mol
Exact Mass747.28
IUPAC Name2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNS(=O)(=O)c4ccc(-c5ccccc5)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C40H41N7O6S/c1-2-41-34(48)22-32-36(49)37(50)40(53-32)47-25-43-35-38(42-23-31(28-14-8-4-9-15-28)29-16-10-5-11-17-29)45-33(46-39(35)47)24-44-54(51,52)30-20-18-27(19-21-30)26-12-6-3-7-13-26/h3-21,25,31-32,36-37,40,44,49-50H,2,22-24H2,1H3,(H,41,48)(H,42,45,46)/t32-,36+,37+,40+/m0/s1
InChIKeyKMULWJHTLDITFO-RUUIWEBLSA-N
XLogP4.36
TPSA180.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.88
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947461
5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 18427380
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-(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
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
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 20816812
2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18348451

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)C[C@@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNS(=O)(=O)c4ccc(-c5ccccc5)cc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is KMULWJHTLDITFO-RUUIWEBLSA-N. The full InChI is InChI=1S/C40H41N7O6S/c1-2-41-34(48)22-32-36(49)37(50)40(53-32)47-25-43-35-38(42-23-31(28-14-8-4-9-15-28)29-16-10-5-11-17-29)45-33(46-39(35)47)24-44-54(51,52)30-20-18-27(19-21-30)26-12-6-3-7-13-26/h3-21,25,31-32,36-37,40,44,49-50H,2,22-24H2,1H3,(H,41,48)(H,42,45,46)/t32-,36+,37+,40+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 747.88 g/mol, XLogP of 4.36, 14 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-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide is sourced from PubChem (CID 139947456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).