(2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate

C33H44IN8O10PS — CID 143327396

IUPAC(2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate
SMILESCc1ccc(OP(=O)(NC(C)(C)C(=O)OCc2c(C)cccc2C)OCC2OC(n3cnc4c(N(C)NS(C)(=O)=O)nc(N)nc43)I(C)(=C=O)[C@@H]2O)cc1
InChIInChI=1S/C33H44IN8O10PS/c1-20-12-14-23(15-13-20)52-53(46,39-33(4,5)30(45)49-16-24-21(2)10-9-11-22(24)3)50-17-25-27(44)34(6,18-43)31(51-25)42-19-36-26-28(37-32(35)38-29(26)42)41(7)40-54(8,47)48/h9-15,19,25,27,31,40,44H,16-17H2,1-8H3,(H,39,46)(H2,35,37,38)/t25?,27-,31?,53?/m1/s1
InChIKeyCXCGBRQANKLVAO-FTYNCCDFSA-N
MW902.71 g/mol
LogP3.46
Rot. Bonds14

About (2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate

(2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate (PubChem CID 143327396) has the molecular formula C33H44IN8O10PS and a molecular weight of 902.71 g/mol. Its IUPAC name is (2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate
PubChem CID143327396
Molecular FormulaC33H44IN8O10PS
Molecular Weight902.71 g/mol
Exact Mass902.17
IUPAC Name(2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate
SMILESCc1ccc(OP(=O)(NC(C)(C)C(=O)OCc2c(C)cccc2C)OCC2OC(n3cnc4c(N(C)NS(C)(=O)=O)nc(N)nc43)I(C)(=C=O)[C@@H]2O)cc1
InChIInChI=1S/C33H44IN8O10PS/c1-20-12-14-23(15-13-20)52-53(46,39-33(4,5)30(45)49-16-24-21(2)10-9-11-22(24)3)50-17-25-27(44)34(6,18-43)31(51-25)42-19-36-26-28(37-32(35)38-29(26)42)41(7)40-54(8,47)48/h9-15,19,25,27,31,40,44H,16-17H2,1-8H3,(H,39,46)(H2,35,37,38)/t25?,27-,31?,53?/m1/s1
InChIKeyCXCGBRQANKLVAO-FTYNCCDFSA-N
XLogP3.46
TPSA239.42 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.71
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate 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

[(2R)-2-methoxycyclohexyl]methyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 143327953
(2,6-difluorophenyl)methyl 1-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]cyclobutane-1-carboxylate
CID 143327747
benzyl 2-[[[5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 75025638
cyclobutyl 2-[[[(3R,4R)-5-[2-amino-6-[cyclopropyl(methanesulfonamido)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 143327047
[2-(trifluoromethyl)phenyl]methyl 2-[[[(3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 143327787
benzyl 2-[[[(4R,5R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]oxy-(4-chlorophenoxy)phosphoryl]amino]acetate
CID 11989995
tert-butyl 2-[[[(3R,4R)-5-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-cyclohexa-1,3-dien-1-yloxyphosphoryl]amino]propanoate
CID 143327233
N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
CID 149405351
methyl (2S)-2-[[[(2S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166877398
benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate
CID 25108471
N'-[2-amino-9-[(2R,3R,4S,5R)-3-formyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
CID 143327674
methyl 2-[[[(3R,4R)-5-[2-amino-6-[amino(cyclopropyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 143326950

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of (2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate (CID 143327396) is (2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for (2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for (2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate is Cc1ccc(OP(=O)(NC(C)(C)C(=O)OCc2c(C)cccc2C)OCC2OC(n3cnc4c(N(C)NS(C)(=O)=O)nc(N)nc43)I(C)(=C=O)[C@@H]2O)cc1.
What is the InChIKey of (2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate?
The InChIKey is CXCGBRQANKLVAO-FTYNCCDFSA-N. The full InChI is InChI=1S/C33H44IN8O10PS/c1-20-12-14-23(15-13-20)52-53(46,39-33(4,5)30(45)49-16-24-21(2)10-9-11-22(24)3)50-17-25-27(44)34(6,18-43)31(51-25)42-19-36-26-28(37-32(35)38-29(26)42)41(7)40-54(8,47)48/h9-15,19,25,27,31,40,44H,16-17H2,1-8H3,(H,39,46)(H2,35,37,38)/t25?,27-,31?,53?/m1/s1.
What are the key properties of (2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate?
(2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 902.71 g/mol, XLogP of 3.46, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)methyl 2-[[[(5S)-2-[2-amino-6-[methanesulfonamido(methyl)amino]purin-9-yl]-5-hydroxy-1-methyl-1-(oxomethylidene)-1λ5,3-iodoxolan-4-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 143327396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).