[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate

C19H18ClN5O8 — CID 18336824

IUPAC[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate
SMILESCC(=O)OCc1cc([C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)[C@H](OC(C)=O)[C@@H]2OC(C)=O)on1
InChIInChI=1S/C19H18ClN5O8/c1-8(26)29-5-11-4-12(33-24-11)14-15(30-9(2)27)16(31-10(3)28)19(32-14)25-7-23-13-17(20)21-6-22-18(13)25/h4,6-7,14-16,19H,5H2,1-3H3/t14-,15-,16-,19-/m1/s1
InChIKeyUFJPBJVMOXZRHQ-YKTARERQSA-N
MW479.83 g/mol
LogP1.66
Rot. Bonds6

About [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate

[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate (PubChem CID 18336824) has the molecular formula C19H18ClN5O8 and a molecular weight of 479.83 g/mol. Its IUPAC name is [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate
PubChem CID18336824
Molecular FormulaC19H18ClN5O8
Molecular Weight479.83 g/mol
Exact Mass479.08
IUPAC Name[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate
SMILESCC(=O)OCc1cc([C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)[C@H](OC(C)=O)[C@@H]2OC(C)=O)on1
InChIInChI=1S/C19H18ClN5O8/c1-8(26)29-5-11-4-12(33-24-11)14-15(30-9(2)27)16(31-10(3)28)19(32-14)25-7-23-13-17(20)21-6-22-18(13)25/h4,6-7,14-16,19H,5H2,1-3H3/t14-,15-,16-,19-/m1/s1
InChIKeyUFJPBJVMOXZRHQ-YKTARERQSA-N
XLogP1.66
TPSA157.76 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.83
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate
CID 11039472
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate
CID 70155773
[(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate
CID 118705322
[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 58619213

Frequently Asked Questions

What is the IUPAC name of [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate?
The IUPAC name of [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate (CID 18336824) is [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate.
What is the SMILES notation for [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate?
The canonical SMILES for [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate is CC(=O)OCc1cc([C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)[C@H](OC(C)=O)[C@@H]2OC(C)=O)on1.
What is the InChIKey of [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate?
The InChIKey is UFJPBJVMOXZRHQ-YKTARERQSA-N. The full InChI is InChI=1S/C19H18ClN5O8/c1-8(26)29-5-11-4-12(33-24-11)14-15(30-9(2)27)16(31-10(3)28)19(32-14)25-7-23-13-17(20)21-6-22-18(13)25/h4,6-7,14-16,19H,5H2,1-3H3/t14-,15-,16-,19-/m1/s1.
What are the key properties of [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate?
[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate has a molecular weight of 479.83 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate is sourced from PubChem (CID 18336824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).