[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate

C23H28N5O6P — CID 59289254

IUPAC[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate
SMILESCCOP(=O)(/C=C/[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](n2cnc3c(NC)ncnc32)O1)OCC
InChIInChI=1S/C23H28N5O6P/c1-4-31-35(30,32-5-2)12-11-17-13-18(34-23(29)16-9-7-6-8-10-16)22(33-17)28-15-27-19-20(24-3)25-14-26-21(19)28/h6-12,14-15,17-18,22H,4-5,13H2,1-3H3,(H,24,25,26)/b12-11+/t17-,18-,22-/m1/s1
InChIKeyOEFSQJRLJLAOFQ-FNZOGOMMSA-N
MW501.48 g/mol
LogP4.16
Rot. Bonds10

About [(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate

[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate (PubChem CID 59289254) has the molecular formula C23H28N5O6P and a molecular weight of 501.48 g/mol. Its IUPAC name is [(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate
PubChem CID59289254
Molecular FormulaC23H28N5O6P
Molecular Weight501.48 g/mol
Exact Mass501.18
IUPAC Name[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate
SMILESCCOP(=O)(/C=C/[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](n2cnc3c(NC)ncnc32)O1)OCC
InChIInChI=1S/C23H28N5O6P/c1-4-31-35(30,32-5-2)12-11-17-13-18(34-23(29)16-9-7-6-8-10-16)22(33-17)28-15-27-19-20(24-3)25-14-26-21(19)28/h6-12,14-15,17-18,22H,4-5,13H2,1-3H3,(H,24,25,26)/b12-11+/t17-,18-,22-/m1/s1
InChIKeyOEFSQJRLJLAOFQ-FNZOGOMMSA-N
XLogP4.16
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 91434467
[(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate
CID 140680411
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide
CID 87509177
methyl 1-[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-phenylmethoxyoxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 25154006
N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine
CID 59637401
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[3-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90911609
[(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane
CID 136648445
[(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate
CID 71812556
[[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 171390955

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate (CID 59289254) is [(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate is CCOP(=O)(/C=C/[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](n2cnc3c(NC)ncnc32)O1)OCC.
What is the InChIKey of [(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate?
The InChIKey is OEFSQJRLJLAOFQ-FNZOGOMMSA-N. The full InChI is InChI=1S/C23H28N5O6P/c1-4-31-35(30,32-5-2)12-11-17-13-18(34-23(29)16-9-7-6-8-10-16)22(33-17)28-15-27-19-20(24-3)25-14-26-21(19)28/h6-12,14-15,17-18,22H,4-5,13H2,1-3H3,(H,24,25,26)/b12-11+/t17-,18-,22-/m1/s1.
What are the key properties of [(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate?
[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate has a molecular weight of 501.48 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate is sourced from PubChem (CID 59289254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).