[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate

C20H21N5O6 — CID 10960915

IUPAC[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C20H21N5O6/c1-29-9-16(27)31-13-7-15(30-14(13)8-26)25-11-23-17-18(21-10-22-19(17)25)24-20(28)12-5-3-2-4-6-12/h2-6,10-11,13-15,26H,7-9H2,1H3,(H,21,22,24,28)/t13-,14+,15+/m0/s1
InChIKeyAFWZUZISRRYBFB-RRFJBIMHSA-N
MW427.42 g/mol
LogP0.92
Rot. Bonds7

About [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate (PubChem CID 10960915) has the molecular formula C20H21N5O6 and a molecular weight of 427.42 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
PubChem CID10960915
Molecular FormulaC20H21N5O6
Molecular Weight427.42 g/mol
Exact Mass427.15
IUPAC Name[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C20H21N5O6/c1-29-9-16(27)31-13-7-15(30-14(13)8-26)25-11-23-17-18(21-10-22-19(17)25)24-20(28)12-5-3-2-4-6-12/h2-6,10-11,13-15,26H,7-9H2,1H3,(H,21,22,24,28)/t13-,14+,15+/m0/s1
InChIKeyAFWZUZISRRYBFB-RRFJBIMHSA-N
XLogP0.92
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
N-[9-[(2R,5R)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66584438
N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90477184
[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate
CID 58403785
[(2R,3S,5R)-5-[6-benzamido-8-[2-[1-[bis(4-methoxyphenyl)-phenylmethyl]imidazol-4-yl]ethyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 102392194
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[3-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90911609
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(2-methoxyacetyl)oxyoxolan-2-yl]methoxymethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]methyl benzoate
CID 11136951
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate?
The IUPAC name of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate (CID 10960915) is [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate?
The canonical SMILES for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate is COCC(=O)O[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate?
The InChIKey is AFWZUZISRRYBFB-RRFJBIMHSA-N. The full InChI is InChI=1S/C20H21N5O6/c1-29-9-16(27)31-13-7-15(30-14(13)8-26)25-11-23-17-18(21-10-22-19(17)25)24-20(28)12-5-3-2-4-6-12/h2-6,10-11,13-15,26H,7-9H2,1H3,(H,21,22,24,28)/t13-,14+,15+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate?
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate has a molecular weight of 427.42 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate is sourced from PubChem (CID 10960915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).