2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate

C28H30N7O8PS2 — CID 174002754

IUPAC2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate
SMILESN#CCCOP(=O)(OCCSSc1ccccn1)O[C@@H]1C[C@H](n2cnc3c(NC(=O)COc4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C28H30N7O8PS2/c29-10-6-12-40-44(38,41-13-14-45-46-24-9-4-5-11-30-24)43-21-15-25(42-22(21)16-36)35-19-33-26-27(31-18-32-28(26)35)34-23(37)17-39-20-7-2-1-3-8-20/h1-5,7-9,11,18-19,21-22,25,36H,6,12-17H2,(H,31,32,34,37)/t21-,22-,25-,44?/m1/s1
InChIKeyUFVQLUVBXXUBEO-NRKZBMHTSA-N
MW687.70 g/mol
LogP4.40
Rot. Bonds17

About 2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate

2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate (PubChem CID 174002754) has the molecular formula C28H30N7O8PS2 and a molecular weight of 687.70 g/mol. Its IUPAC name is 2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate.

Molecular Properties

Compound Name2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate
PubChem CID174002754
Molecular FormulaC28H30N7O8PS2
Molecular Weight687.70 g/mol
Exact Mass687.13
IUPAC Name2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate
SMILESN#CCCOP(=O)(OCCSSc1ccccn1)O[C@@H]1C[C@H](n2cnc3c(NC(=O)COc4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C28H30N7O8PS2/c29-10-6-12-40-44(38,41-13-14-45-46-24-9-4-5-11-30-24)43-21-15-25(42-22(21)16-36)35-19-33-26-27(31-18-32-28(26)35)34-23(37)17-39-20-7-2-1-3-8-20/h1-5,7-9,11,18-19,21-22,25,36H,6,12-17H2,(H,31,32,34,37)/t21-,22-,25-,44?/m1/s1
InChIKeyUFVQLUVBXXUBEO-NRKZBMHTSA-N
XLogP4.40
TPSA192.83 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.70
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate with MolForge

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Related Compounds

S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 174002751
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate
CID 11216542
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 124717290
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 138552775
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 159829010
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
N-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pyridine-2-carboxamide
CID 78064189
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate
CID 145444381
[5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate
CID 3798769

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate?
The IUPAC name of 2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate (CID 174002754) is 2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate.
What is the SMILES notation for 2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate?
The canonical SMILES for 2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate is N#CCCOP(=O)(OCCSSc1ccccn1)O[C@@H]1C[C@H](n2cnc3c(NC(=O)COc4ccccc4)ncnc32)O[C@@H]1CO.
What is the InChIKey of 2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate?
The InChIKey is UFVQLUVBXXUBEO-NRKZBMHTSA-N. The full InChI is InChI=1S/C28H30N7O8PS2/c29-10-6-12-40-44(38,41-13-14-45-46-24-9-4-5-11-30-24)43-21-15-25(42-22(21)16-36)35-19-33-26-27(31-18-32-28(26)35)34-23(37)17-39-20-7-2-1-3-8-20/h1-5,7-9,11,18-19,21-22,25,36H,6,12-17H2,(H,31,32,34,37)/t21-,22-,25-,44?/m1/s1.
What are the key properties of 2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate?
2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate has a molecular weight of 687.70 g/mol, XLogP of 4.40, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate is sourced from PubChem (CID 174002754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).