[(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate

C30H27N5O8S2 — CID 141300355

IUPAC[(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate
SMILES[2H]CC(=O)O[C@@H]1[C@@H](CO)OC(n2cnc3c(-c4ccc(-c5cccs5)s4)nc(NC(=O)COc4ccccc4)nc32)[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C30H27N5O8S2/c1-16(37)41-26-19(13-36)43-29(27(26)42-17(2)38)35-15-31-25-24(22-11-10-21(45-22)20-9-6-12-44-20)33-30(34-28(25)35)32-23(39)14-40-18-7-4-3-5-8-18/h3-12,15,19,26-27,29,36H,13-14H2,1-2H3,(H,32,33,34,39)/t19-,26-,27-,29?/m1/s1/i1D,2D
InChIKeyUJGZPUORBCDBFD-XXTXJJJSSA-N
MW651.72 g/mol
LogP4.05
Rot. Bonds12

About [(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate

[(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate (PubChem CID 141300355) has the molecular formula C30H27N5O8S2 and a molecular weight of 651.72 g/mol. Its IUPAC name is [(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate
PubChem CID141300355
Molecular FormulaC30H27N5O8S2
Molecular Weight651.72 g/mol
Exact Mass651.14
IUPAC Name[(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate
SMILES[2H]CC(=O)O[C@@H]1[C@@H](CO)OC(n2cnc3c(-c4ccc(-c5cccs5)s4)nc(NC(=O)COc4ccccc4)nc32)[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C30H27N5O8S2/c1-16(37)41-26-19(13-36)43-29(27(26)42-17(2)38)35-15-31-25-24(22-11-10-21(45-22)20-9-6-12-44-20)33-30(34-28(25)35)32-23(39)14-40-18-7-4-3-5-8-18/h3-12,15,19,26-27,29,36H,13-14H2,1-2H3,(H,32,33,34,39)/t19-,26-,27-,29?/m1/s1/i1D,2D
InChIKeyUJGZPUORBCDBFD-XXTXJJJSSA-N
XLogP4.05
TPSA163.99 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.72
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate with MolForge

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Related Compounds

N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide
CID 130474546
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 175676581
[(2R,4S,5R)-4-acetyloxy-5-[6-[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-2-(2-methylpropanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 118602770
[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methyl 2-deuterioacetate
CID 141049958
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453679
N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide
CID 90764560
[(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 11656694
[(2R,3R,4R,5R)-2-[bis(1,2,4-triazol-1-yl)phosphoryloxymethyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate
CID 100926846
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-phenoxyacetamide
CID 90546642
N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide
CID 135422863

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate?
The IUPAC name of [(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate (CID 141300355) is [(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate is [2H]CC(=O)O[C@@H]1[C@@H](CO)OC(n2cnc3c(-c4ccc(-c5cccs5)s4)nc(NC(=O)COc4ccccc4)nc32)[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate?
The InChIKey is UJGZPUORBCDBFD-XXTXJJJSSA-N. The full InChI is InChI=1S/C30H27N5O8S2/c1-16(37)41-26-19(13-36)43-29(27(26)42-17(2)38)35-15-31-25-24(22-11-10-21(45-22)20-9-6-12-44-20)33-30(34-28(25)35)32-23(39)14-40-18-7-4-3-5-8-18/h3-12,15,19,26-27,29,36H,13-14H2,1-2H3,(H,32,33,34,39)/t19-,26-,27-,29?/m1/s1/i1D,2D.
What are the key properties of [(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate?
[(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate has a molecular weight of 651.72 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-(2-deuterioacetyl)oxy-2-(hydroxymethyl)-5-[2-[(2-phenoxyacetyl)amino]-6-(5-thiophen-2-ylthiophen-2-yl)purin-9-yl]oxolan-3-yl] 2-deuterioacetate is sourced from PubChem (CID 141300355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).