[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate

C14H17N5O6 — CID 23278063

IUPAC[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17N5O6/c1-6(20)18-12-9-13(16-4-15-12)19(5-17-9)14-11(23)10(22)8(25-14)3-24-7(2)21/h4-5,8,10-11,14,22-23H,3H2,1-2H3,(H,15,16,18,20)/t8-,10-,11-,14-/m1/s1
InChIKeyFQFLMYFFOPDEHF-IDTAVKCVSA-N
MW351.32 g/mol
LogP-1.03
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate (PubChem CID 23278063) has the molecular formula C14H17N5O6 and a molecular weight of 351.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
PubChem CID23278063
Molecular FormulaC14H17N5O6
Molecular Weight351.32 g/mol
Exact Mass351.12
IUPAC Name[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17N5O6/c1-6(20)18-12-9-13(16-4-15-12)19(5-17-9)14-11(23)10(22)8(25-14)3-24-7(2)21/h4-5,8,10-11,14,22-23H,3H2,1-2H3,(H,15,16,18,20)/t8-,10-,11-,14-/m1/s1
InChIKeyFQFLMYFFOPDEHF-IDTAVKCVSA-N
XLogP-1.03
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 163724782
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
CID 23278061
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494
[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate
CID 57153738
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
[(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71380415
[5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 78065014
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 157488141
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate (CID 23278063) is [(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate is CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The InChIKey is FQFLMYFFOPDEHF-IDTAVKCVSA-N. The full InChI is InChI=1S/C14H17N5O6/c1-6(20)18-12-9-13(16-4-15-12)19(5-17-9)14-11(23)10(22)8(25-14)3-24-7(2)21/h4-5,8,10-11,14,22-23H,3H2,1-2H3,(H,15,16,18,20)/t8-,10-,11-,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate has a molecular weight of 351.32 g/mol, XLogP of -1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 23278063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).