[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate

C15H20N4O6 — CID 54316843

IUPAC[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(OC)ncnc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H20N4O6/c1-3-4-9(20)24-5-8-11(21)12(22)15(25-8)19-7-18-10-13(19)16-6-17-14(10)23-2/h6-8,11-12,15,21-22H,3-5H2,1-2H3/t8-,11-,12+,15-/m1/s1
InChIKeySOUWRNBGADGKCH-UPSWMWPXSA-N
MW352.35 g/mol
LogP-0.20
Rot. Bonds6

About [(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate

[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate (PubChem CID 54316843) has the molecular formula C15H20N4O6 and a molecular weight of 352.35 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate
PubChem CID54316843
Molecular FormulaC15H20N4O6
Molecular Weight352.35 g/mol
Exact Mass352.14
IUPAC Name[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(OC)ncnc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H20N4O6/c1-3-4-9(20)24-5-8-11(21)12(22)15(25-8)19-7-18-10-13(19)16-6-17-14(10)23-2/h6-8,11-12,15,21-22H,3-5H2,1-2H3/t8-,11-,12+,15-/m1/s1
InChIKeySOUWRNBGADGKCH-UPSWMWPXSA-N
XLogP-0.20
TPSA128.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 15115700
[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 14481575
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methoxyacetate
CID 13038370
[(2R,4S,5R)-5-[6-[(4-butanoyloxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl butanoate
CID 89412389
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate
CID 25195267
[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 23277457
[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
CID 15115674
[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate
CID 15115677
[(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate
CID 50902466
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-aminocarbamate
CID 10734828
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate
CID 126564251

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate (CID 54316843) is [(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(OC)ncnc32)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate?
The InChIKey is SOUWRNBGADGKCH-UPSWMWPXSA-N. The full InChI is InChI=1S/C15H20N4O6/c1-3-4-9(20)24-5-8-11(21)12(22)15(25-8)19-7-18-10-13(19)16-6-17-14(10)23-2/h6-8,11-12,15,21-22H,3-5H2,1-2H3/t8-,11-,12+,15-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate?
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate has a molecular weight of 352.35 g/mol, XLogP of -0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate is sourced from PubChem (CID 54316843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).