[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate

C16H19N5O6S — CID 57153738

IUPAC[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate
SMILESCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H19N5O6S/c1-7(22)20-14-11-15(18-5-17-14)21(6-19-11)16-13(26-9(3)24)12(25-8(2)23)10(4-28)27-16/h5-6,10,12-13,16,28H,4H2,1-3H3,(H,17,18,20,22)/t10-,12?,13?,16-/m1/s1
InChIKeyOJOFEFVBJVOEEC-VHBSBENZSA-N
MW409.42 g/mol
LogP0.48
Rot. Bonds5

About [(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate

[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate (PubChem CID 57153738) has the molecular formula C16H19N5O6S and a molecular weight of 409.42 g/mol. Its IUPAC name is [(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate
PubChem CID57153738
Molecular FormulaC16H19N5O6S
Molecular Weight409.42 g/mol
Exact Mass409.11
IUPAC Name[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate
SMILESCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H19N5O6S/c1-7(22)20-14-11-15(18-5-17-14)21(6-19-11)16-13(26-9(3)24)12(25-8(2)23)10(4-28)27-16/h5-6,10,12-13,16,28H,4H2,1-3H3,(H,17,18,20,22)/t10-,12?,13?,16-/m1/s1
InChIKeyOJOFEFVBJVOEEC-VHBSBENZSA-N
XLogP0.48
TPSA134.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.42
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494
[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 98539505
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
[(2R,5S,6R,7R)-2-(6-acetamidopurin-9-yl)-5,6-diacetyloxy-7-(hydroxymethyl)oxepan-4-yl] acetate
CID 71207127
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate
CID 132917078

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate (CID 57153738) is [(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate is CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate?
The InChIKey is OJOFEFVBJVOEEC-VHBSBENZSA-N. The full InChI is InChI=1S/C16H19N5O6S/c1-7(22)20-14-11-15(18-5-17-14)21(6-19-11)16-13(26-9(3)24)12(25-8(2)23)10(4-28)27-16/h5-6,10,12-13,16,28H,4H2,1-3H3,(H,17,18,20,22)/t10-,12?,13?,16-/m1/s1.
What are the key properties of [(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate?
[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate has a molecular weight of 409.42 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 57153738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).