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

C18H21N5O8 — CID 101134697

IUPAC[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H21N5O8/c1-8(24)22-16-13-17(20-6-19-16)23(7-21-13)18-15(30-11(4)27)14(29-10(3)26)12(31-18)5-28-9(2)25/h6-7,12,14-15,18H,5H2,1-4H3,(H,19,20,22,24)/t12-,14-,15-,18-/m0/s1
InChIKeyZSEXHHLPZKJKHA-OWCBBSPXSA-N
MW435.39 g/mol
LogP0.11
Rot. Bonds6

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

[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate (PubChem CID 101134697) has the molecular formula C18H21N5O8 and a molecular weight of 435.39 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
PubChem CID101134697
Molecular FormulaC18H21N5O8
Molecular Weight435.39 g/mol
Exact Mass435.14
IUPAC Name[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H21N5O8/c1-8(24)22-16-13-17(20-6-19-16)23(7-21-13)18-15(30-11(4)27)14(29-10(3)26)12(31-18)5-28-9(2)25/h6-7,12,14-15,18H,5H2,1-4H3,(H,19,20,22,24)/t12-,14-,15-,18-/m0/s1
InChIKeyZSEXHHLPZKJKHA-OWCBBSPXSA-N
XLogP0.11
TPSA160.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.39
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(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
[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 98539505
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(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,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11730055
[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 85115631
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 170901982
[(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 11656694

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate (CID 101134697) is [(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate is CC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
The InChIKey is ZSEXHHLPZKJKHA-OWCBBSPXSA-N. The full InChI is InChI=1S/C18H21N5O8/c1-8(24)22-16-13-17(20-6-19-16)23(7-21-13)18-15(30-11(4)27)14(29-10(3)26)12(31-18)5-28-9(2)25/h6-7,12,14-15,18H,5H2,1-4H3,(H,19,20,22,24)/t12-,14-,15-,18-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 435.39 g/mol, XLogP of 0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 101134697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).